C137H152N12O14+6 — CID 157453834
5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium (PubChem CID 157453834) has the molecular formula C137H152N12O14+6 and a molecular weight of 2190.79 g/mol. Its IUPAC name is 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium.
| Compound Name | 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium |
|---|---|
| PubChem CID | 157453834 |
| Molecular Formula | C137H152N12O14+6 |
| Molecular Weight | 2190.79 g/mol |
| Exact Mass | 2189.15 |
| IUPAC Name | 5-butyl-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;methane;methyl 1-[[3-[(E)-3-methoxy-3-oxoprop-1-enyl]indol-1-yl]methyl]pyridin-1-ium-3-carboxylate;bis(methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate);5-phenoxy-2-(pyridin-1-ium-1-ylmethyl)-1H-indole;trimethyl-[4-[2-oxo-2-[(5-phenylmethoxyindol-1-yl)methoxy]ethyl]phenyl]azanium |
| SMILES | C.C.C.C.C.C.CCCCc1ccc2[nH]c(C[n+]3ccccc3)cc2c1.COC(=O)/C=C/c1cn(C[n+]2cccc(C(=O)OC)c2)c2ccccc12.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C[n+]1ccccc1.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C[n+]1ccccc1.C[N+](C)(C)c1ccc(CC(=O)OCn2ccc3cc(OCc4ccccc4)ccc32)cc1.c1ccc(Oc2ccc3[nH]c(C[n+]4ccccc4)cc3c2)cc1 |
| InChI | InChI=1S/C27H29N2O3.2C23H21N2O3.C20H19N2O4.C20H17N2O.C18H21N2.6CH4/c1-29(2,3)24-11-9-21(10-12-24)17-27(30)32-20-28-16-15-23-18-25(13-14-26(23)28)31-19-22-7-5-4-6-8-22;2*1-27-23(26)22-15-19-14-20(28-16-18-8-4-2-5-9-18)10-11-21(19)25(22)17-24-12-6-3-7-13-24;1-25-19(23)10-9-15-13-22(18-8-4-3-7-17(15)18)14-21-11-5-6-16(12-21)20(24)26-2;1-3-7-18(8-4-1)23-19-9-10-20-16(14-19)13-17(21-20)15-22-11-5-2-6-12-22;1-2-3-7-15-8-9-18-16(12-15)13-17(19-18)14-20-10-5-4-6-11-20;;;;;;/h4-16,18H,17,19-20H2,1-3H3;2*2-15H,16-17H2,1H3;3-13H,14H2,1-2H3;1-14,21H,15H2;4-6,8-13,19H,2-3,7,14H2,1H3;6*1H4/q6*+1;;;;;;/b;;;10-9+;;;;;;;; |
| InChIKey | KQBTUXYBTCVBLU-VNAKJTNQSA-N |
| XLogP | 27.13 |
| TPSA | 239.12 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 163 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2190.79 |
| LogP ≤ 5 | 27.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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