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Showing structure for CHEM043502: Trimethyl-3-[(1-oxo-10-undecenyl)amino]propylammonium methyl sulphate
3038533 -OEChem-10101915063D 55 54 0 0 0 0 0 0 0999 V2000 -3.7153 1.7464 -1.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -2.8213 0.2322 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8105 0.6733 0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 -1.9038 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 -1.5743 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -4.1081 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3748 -2.1570 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 -3.2114 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3258 -0.5935 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 1.8514 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 2.2285 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 1.4962 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6636 2.6248 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 1.1503 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 2.9292 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 0.7635 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 1.7440 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6174 0.3799 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7098 -0.0211 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3461 -1.1969 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -2.3992 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 -1.0075 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -1.1222 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 -2.4667 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 -4.8264 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 -3.9022 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 -4.5044 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -2.1001 -1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5143 -2.7783 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 -1.1655 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 -3.8861 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 -3.7085 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -2.2963 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9487 -1.0055 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9700 -0.4156 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 0.9994 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 2.6895 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 1.3784 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 3.0610 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.6474 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 2.3414 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 1.8322 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3704 3.5175 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 2.0076 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 0.3184 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 3.2581 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 3.7525 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 0.7756 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 1.6001 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -0.0792 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 1.2359 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 -0.4279 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 0.7014 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1342 -1.4234 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0954 -1.9490 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 M CHG 1 2 1 M END > <PUBCHEM_COMPOUND_CID> 3038533 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 24 9 15 33 2 3 44 5 19 49 32 40 22 27 45 43 34 20 11 13 12 37 7 48 41 17 4 39 38 25 16 26 10 31 50 36 23 42 8 29 46 47 28 18 14 6 30 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 15 0.06 17 0.57 18 0.14 19 -0.29 2 -1.01 20 -0.3 3 -0.73 4 0.5 48 0.37 53 0.15 54 0.15 55 0.15 6 0.5 7 0.5 8 0.5 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 cation 1 20 hydrophobe 1 3 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 002E5D4500000001 > <PUBCHEM_MMFF94_ENERGY> 25.6675 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 11200772 71 18116732888080955700 11756154 5 17970352726524482482 12821665 9 18118414075704304092 13402501 40 18272092711883707127 13941206 138 18113899338524842386 14251740 79 18413390934142455696 14251757 5 18336547213428533754 14289585 56 17023179393287718780 14461889 52 18201991167530572664 14647877 51 17984713208041691454 14931854 50 18337655465399134111 15322534 239 18334295375187568082 16719943 64 18409729552138365106 167882 2 17687455777080725437 17627616 140 18190174586078719242 19958102 18 18335414639390322814 23466295 7 18117288157973260651 23559900 14 18270954747963194560 25122255 55 18059585659405004812 373842 8 18125438619292172846 5282940 2 18118394060407020867 559249 180 18335700512503247432 56633871 153 17980771755135225499 57583515 52 18412263943409131332 6138700 20 18412543249980985647 6437827 68 18340207397859980462 9862886 166 18342739629010344096 > <PUBCHEM_SHAPE_MULTIPOLES> 395.76 13.5 4.74 1.07 32.37 3.31 0.02 0.3 3.4 -5.48 -0.63 -0.41 0.08 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 728.263 > <PUBCHEM_SHAPE_VOLUME> 251.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043502: Trimethyl-3-[(1-oxo-10-undecenyl)amino]propylammonium methyl sulphate
