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Showing structure for CHEM011851: 1-Tetradecanamine, N,N-dimethyl-, N-oxide
18739 -OEChem-10101916193D 53 52 0 0 0 0 0 0 0999 V2000 7.3889 -0.7652 -1.1954 O 0 5 0 0 0 0 0 0 0 0 0 0 7.3373 -0.1316 0.0271 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0113 0.5841 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 -0.2489 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 -0.2560 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 0.6399 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 0.5209 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 -0.1461 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 -0.3640 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1107 0.6947 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 0.4669 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3876 -0.3713 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6673 0.4499 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9116 -0.4356 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3474 -1.1810 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5657 0.7326 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2225 0.3406 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4626 -0.5299 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 1.1591 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 1.3129 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -0.8071 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -0.9850 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 -0.9994 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -0.8221 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 1.3453 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 1.2403 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 1.2871 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 1.0510 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 -0.7402 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 -0.8643 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 -0.8925 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -1.1250 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1354 1.2115 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1748 1.4363 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 1.2233 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1051 1.0097 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3542 -1.1566 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4141 -0.8783 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6530 0.9450 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7080 1.2373 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8705 -1.2160 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9058 -0.9479 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6015 -1.9428 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3387 -1.6444 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1528 -0.6899 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5350 1.4819 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5372 1.1976 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4419 0.0886 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2431 0.8396 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2623 1.1295 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4952 -1.0141 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4765 -1.3091 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3669 0.0762 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > <PUBCHEM_COMPOUND_CID> 18739 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 5 30 36 12 37 39 6 46 8 10 14 32 44 47 2 33 35 22 18 40 19 53 50 28 7 31 48 52 25 17 4 29 45 11 23 26 3 21 42 51 9 20 24 16 41 13 43 34 27 15 49 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.75 10 0.26 15 0.26 16 0.26 2 -0.02 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 anion 1 18 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000493300000001 > <PUBCHEM_MMFF94_ENERGY> 14.7306 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11638347 137 18333449820306217778 14123256 10 18410573985156725889 14251764 18 18259985954990553193 14251764 46 18131070437158224365 15510794 2 17346604084309104271 155225 1 11455880383410554802 21095086 128 17894347787696905995 21150785 3 14634868652029117865 21362267 20 17822294622045698603 21362267 313 17845096173284095475 22224240 67 14908178655254902708 232437 2 18335139800391544995 23521765 1 18341895195120739541 23581129 1 18409448093834640549 246663 6 17530685407541698433 28498 318 17676485034066383351 33684 2 18410573985162007153 5283156 175 18410575080373392868 67123 10 18412544323395593029 8209 1 18411700989197302165 > <PUBCHEM_SHAPE_MULTIPOLES> 359.58 37.47 0.91 0.74 30.65 0.07 -0.02 3.76 1.56 -0.84 0.08 -0.85 0.11 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 647.027 > <PUBCHEM_SHAPE_VOLUME> 233.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011851: 1-Tetradecanamine, N,N-dimethyl-, N-oxide
