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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM004109: 4,4'-Methylenebis(N,N-dimethyl)benzenamine
7567 -OEChem-10091907283D 41 42 0 0 0 0 0 0 0999 V2000 -4.7732 0.9847 -0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 0.9857 -0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -1.9402 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 -1.1737 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2696 -1.1609 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 0.2606 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5879 0.2613 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -1.2167 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 -0.4129 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -0.4137 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -1.2166 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 -0.4994 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 0.3045 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 0.3033 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 -0.4995 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7291 0.5070 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0551 2.2087 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 0.5015 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 2.2166 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -2.2924 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -2.8674 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -1.8033 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 -0.3757 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 -0.3740 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 -1.8044 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 -0.5450 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 0.8767 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 0.8749 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 -0.5452 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4008 0.7533 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7119 0.9684 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8753 -0.5764 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8038 2.8135 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1596 2.8329 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 1.9882 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 -0.5814 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7150 0.9638 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 0.7410 -2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 2.8200 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 2.0056 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 2.8377 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7567 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 6 4 5 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.84 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.37 17 0.37 18 0.37 19 0.37 2 -0.84 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.29 4 -0.14 5 -0.14 6 0.1 7 0.1 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 2 cation 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00001D8F00000001 > <PUBCHEM_MMFF94_ENERGY> 81.3661 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18339363066764825850 10498660 4 18413671318007529849 10670039 82 18341052921732443672 11089746 13 18408598180590328112 11796584 16 11095894717617515676 12251169 10 14345796054118154906 12363563 72 11240000070155161738 12507560 40 15213287591486754210 12596602 18 13695588853685064476 12633257 1 14996290240065715101 12670546 177 17203610384596461781 12892183 10 14418122981317951611 12954195 1 13829860046355363123 13103583 49 11530755973181703653 13675066 3 13262683591437441859 14123255 352 18334858337598031704 1420 369 9871752394650657528 14251764 30 13398337032568053117 14251764 38 17976538639547093372 14341114 176 13767923520848139654 14341114 328 15502382239638528236 14576447 43 14908186335210192214 14848178 5 10087639290729879537 15183329 4 17131840819697477796 15188451 53 11891630043868883801 15209289 33 8142091957135441764 15209294 21 16877943875418595162 15210252 30 18411983559497032864 15342168 16 18186517687845626303 16752209 62 14261353509871260175 17780758 139 11746924408619804708 17834072 32 18335703879272642088 17870717 6 15123792881747024813 17959699 21 18343863303316967065 1813 80 9151178692197526058 19050596 39 14418141733060912787 193927 3 11600007673500957164 19784866 240 11455891381945618827 200 152 13398632753249663923 20028762 73 10881694519531396033 20374829 77 12319741349487641451 20645477 70 13973672966505029787 20871999 31 16343708699038416947 21065199 12 14129330763266953539 21637258 2 11671781542183992708 221357 26 16702019772943445569 22393880 68 17203322334299316318 22646028 28 10952051156110849002 231179 274 18335703866725019186 23402655 69 17846219933959445394 23503953 91 15574718010033906994 23557571 272 18336838605115913770 23559900 14 15841256125639750706 26918003 58 11530483337559002071 270888 7 18334574641944368229 2838139 119 18412542089538261292 2916195 48 18336265746915183040 3009799 131 17489590057148135330 312425 54 11674875580847985765 3286 77 8790880787347460734 3472631 163 18410289233352272325 351380 3 11527946759648787397 4028521 119 18202284701482700521 42 15 11891336426570870215 4259306 186 13542468661103406404 463206 1 11743828171260696005 465052 167 11599428261587016245 474 4 18334293175757480493 5104073 3 17675923192130155378 56616090 284 15626221325571328199 57724786 102 17967816011913349684 5924683 9 15141253182299086161 59682541 35 17968105257213834721 59682541 52 17274540923507965252 633830 44 18266176137347709655 76465 3 10231744587975600601 7808743 9 18335137617672484776 7970288 3 10015577307452062309 > <PUBCHEM_SHAPE_MULTIPOLES> 381.05 13.02 1.82 1.44 0.03 0.57 -0.05 9.31 4.45 0 -0.17 0.01 -0.13 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 799.236 > <PUBCHEM_SHAPE_VOLUME> 216.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004109: 4,4'-Methylenebis(N,N-dimethyl)benzenamine