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Showing structure for CHEM043511: Bis(3-aminopropyl)octylamine
9837711 -OEChem-10101915063D 50 49 0 0 0 0 0 0 0999 V2000 2.0591 -0.0097 -0.8326 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 2.8898 1.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6219 -3.0199 1.8847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 -0.4865 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 0.0897 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 -0.4059 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 0.1432 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 1.3452 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 -0.9163 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 -0.3040 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 2.0605 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 -2.1506 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 0.2252 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7536 -0.1723 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 2.1865 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 -1.8022 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8569 0.3275 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 -0.2424 -2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -1.5776 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 1.1846 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1865 -0.2072 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 -1.5021 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 -0.0953 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 -0.1780 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 1.2396 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 1.3323 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 1.9690 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -1.2260 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1038 -0.4317 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 0.0352 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 -1.4001 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 3.0660 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 1.5641 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 -2.7817 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3185 -2.7587 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 -0.1481 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 1.3192 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8179 -1.2649 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9291 0.2186 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 1.2033 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 2.7411 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 -1.1866 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 -1.2374 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8470 1.4202 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7351 -0.0757 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8362 0.0160 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 2.9276 2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9571 2.3637 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 -2.7723 2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 -3.5343 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 16 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9837711 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 37 45 48 8 28 46 19 21 14 2 44 33 26 7 6 23 32 36 5 9 42 25 16 39 49 34 24 30 4 41 18 22 20 43 27 17 15 35 31 47 40 29 12 11 38 10 3 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.81 15 0.27 16 0.27 2 -0.99 3 -0.99 4 0.27 47 0.36 48 0.36 49 0.36 50 0.36 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 cation 1 17 hydrophobe 1 2 cation 1 2 donor 1 3 cation 1 3 donor 3 10 13 14 hydrophobe 3 5 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 00961C8F00000001 > <PUBCHEM_MMFF94_ENERGY> -2.2822 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.608 > <PUBCHEM_SHAPE_FINGERPRINT> 12616971 3 18131062719840595759 12661589 4 14779555586336190625 13533116 47 18260268521311190659 13955234 65 18040720289939378748 14178342 30 18046340009849071710 14461889 52 18265337403291436931 15475509 35 17822286838572524386 20281389 69 18342747295927978665 20369508 70 18260830354399171638 20645477 70 18334021561883737919 21304303 94 12973891356037796360 220451 1 18187940486542399639 23081809 10 17989489624470984903 23503953 91 17918268749443287111 23559900 14 17386019393751547551 268830 7 18202272628762284869 495365 180 18409169934736479122 5104073 3 18340771528961310331 5374978 207 18343867706059222629 9841814 1 18339079294381785518 > <PUBCHEM_SHAPE_MULTIPOLES> 334.91 15.95 2.66 1.54 40.96 0.2 -0.4 1.02 -6.11 -7.05 -1.64 -1.91 -0.14 -0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 603.733 > <PUBCHEM_SHAPE_VOLUME> 214.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043511: Bis(3-aminopropyl)octylamine
