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Showing structure for CHEM014389: Ethanaminium, N-[4-[bis[4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, molybdatephosphate
57357562 -OEChem-10101915353D 77 79 0 0 0 0 0 0 0999 V2000 -2.4286 4.7918 0.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 -4.5748 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 0.1413 0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 3.8512 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 1.3115 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 2.5269 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 3.7193 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 0.1373 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 5.0735 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 4.2536 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 1.3545 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 2.5427 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 -1.0945 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 0.1383 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7127 5.2284 2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0573 5.6839 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 -3.4061 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3185 0.1404 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1639 0.2839 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -1.8171 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 -0.0060 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 -1.5277 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 0.2848 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 -2.9730 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 -0.0051 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 -2.6835 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 0.2994 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5273 -0.0082 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4491 -4.5165 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 -5.8485 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4536 -4.2320 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 -6.5436 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 -1.0545 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6197 -1.4717 -1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 4.2371 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7463 2.4968 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 4.6246 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5178 4.2239 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 5.8544 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 3.2901 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 4.1169 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 0.4666 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 2.5661 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 6.2517 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8037 5.2233 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 4.9408 3.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 6.4620 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 4.9386 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0442 6.1598 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 0.3931 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 -1.4912 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 -0.1201 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 -0.9766 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -3.5176 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 0.3818 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -3.0124 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 -0.1201 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -5.7311 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -6.4928 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -3.7528 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7032 -5.4699 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8919 1.0035 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3808 0.7516 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5474 0.3551 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 0.6104 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -7.5160 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -6.7102 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 -5.9498 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 -4.2098 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4191 -4.9997 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2590 -3.2644 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 -0.9254 2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2914 -1.6769 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -1.6065 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1838 -1.5724 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 -1.9378 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1456 -2.0569 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 35 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 36 1 0 0 0 0 7 12 2 0 0 0 0 7 37 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 15 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 20 2 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 24 2 0 0 0 0 17 26 1 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 21 25 2 0 0 0 0 21 52 1 0 0 0 0 22 26 2 0 0 0 0 22 53 1 0 0 0 0 23 55 1 0 0 0 0 24 54 1 0 0 0 0 25 57 1 0 0 0 0 26 56 1 0 0 0 0 27 33 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 34 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57357562 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 9 17 7 13 14 16 11 6 18 10 12 8 15 5 3 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.81 10 0.27 11 -0.15 12 -0.15 13 0.03 14 0.03 17 0.1 18 0.1 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.37 29 0.37 3 -0.84 30 0.37 36 0.15 37 0.15 4 0.55 42 0.15 43 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.29 7 -0.29 8 -0.06 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 2 cation 1 3 cation 6 13 17 20 22 24 26 rings 6 14 18 19 21 23 25 rings 6 4 5 6 7 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 036B34FA00000004 > <PUBCHEM_MMFF94_ENERGY> 130.6579 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.448 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 18338780244103390368 10411042 1 18193559106075236278 11331351 85 18197221553817154959 11445158 3 14275181015705475350 11488393 25 16967186513875596265 11763715 3 18046360887753325220 11991303 11 18191034408714098412 12107183 9 18122919887065947067 12342043 65 17702407159918418086 12758862 56 18119245323142353499 12788726 201 18260823821511256467 13140716 1 18267020742149431957 13757389 114 18263376810544666628 13955234 65 17258784720245851041 14068700 675 18043524117852753398 15042514 8 18410859901372486879 15200665 1 18335139752413916024 15347591 1 18410577272267963494 15775530 1 18057062228210718462 15878777 1 12907789657114688421 15927050 60 18192997019410572622 16992752 21 18192722361427084884 17492 89 17400928995117066811 1813 80 18124604342794209182 18393751 57 18194684756890527640 19304671 126 16751499098276450351 19319366 153 17765986204186434733 20505436 4 17678188088201283424 21120745 212 18265064698332177788 21716022 299 17610638774730060092 21792938 324 18126271181221420761 23559900 14 17689994957277203579 3103668 31 18334853940332126167 3418910 222 18192147317015705764 3627633 1 18265615557714751405 4046055 4 18337672030660889261 4058900 60 17837779928249981040 504843 32 18263359192361652917 508180 173 18116704322259004243 563151 97 18049150078403078149 6058803 2 18113623400504573268 613672 6 18051391153493429750 6673363 416 17977963598876434116 6677587 24 15029694734863103629 6679774 75 17540246549856237354 6691757 9 18266447708288033208 6695519 79 17838076822702799081 6697151 62 17908406302046868847 6700243 42 17911558481982483860 6703917 75 18053125955039981788 77188 2 17977103788264580077 7970288 3 18120657087793680006 9658208 31 18269266868923307488 9981440 41 18119528726395290841 > <PUBCHEM_SHAPE_MULTIPOLES> 684.76 12.62 10.68 1.69 28.25 2.68 -0.64 3.56 -0.69 -26.8 -1.81 0.9 -1.1 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 1430.693 > <PUBCHEM_SHAPE_VOLUME> 387.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM014389: Ethanaminium, N-[4-[bis[4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, molybdatephosphate
