C134H144N15O21+7 — CID 160886237
methane;methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate) (PubChem CID 160886237) has the molecular formula C134H144N15O21+7 and a molecular weight of 2300.71 g/mol. Its IUPAC name is methane;methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate).
| Compound Name | methane;methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate) |
|---|---|
| PubChem CID | 160886237 |
| Molecular Formula | C134H144N15O21+7 |
| Molecular Weight | 2300.71 g/mol |
| Exact Mass | 2299.06 |
| IUPAC Name | methane;methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate) |
| SMILES | C.C.C.C.C.C.C.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C[n+]1ccccc1.COC(=O)c1cc2ccccc2n1C[n+]1ccccc1.COC(=O)c1ccc2c(ccn2C[n+]2cc(C(=O)OC)cc3ccccc32)c1.COC(=O)c1ccc2ccn(C[n+]3ccccc3)c2c1.COC(=O)c1ccc2ccn(C[n+]3ccccc3)c2c1.COC(=O)c1ccc[n+](Cn2c(C(=O)OC)cc3ccccc32)c1.COC(=O)c1ccc[n+](Cn2ccc3cc([N+](=O)[O-])ccc32)c1 |
| InChI | InChI=1S/C23H21N2O3.C22H19N2O4.C18H17N2O4.C16H14N3O4.3C16H15N2O2.7CH4/c1-27-23(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;1-27-21(25)17-7-8-20-16(11-17)9-10-23(20)14-24-13-18(22(26)28-2)12-15-5-3-4-6-19(15)24;1-23-17(21)14-7-5-9-19(11-14)12-20-15-8-4-3-6-13(15)10-16(20)18(22)24-2;1-23-16(20)13-3-2-7-17(10-13)11-18-8-6-12-9-14(19(21)22)4-5-15(12)18;1-20-16(19)15-11-13-7-3-4-8-14(13)18(15)12-17-9-5-2-6-10-17;2*1-20-16(19)14-6-5-13-7-10-18(15(13)11-14)12-17-8-3-2-4-9-17;;;;;;;/h2-15H,16-17H2,1H3;3-13H,14H2,1-2H3;3-11H,12H2,1-2H3;2-10H,11H2,1H3;3*2-11H,12H2,1H3;7*1H4/q7*+1;;;;;;; |
| InChIKey | SNRCJPLMQXEZOX-UHFFFAOYSA-N |
| XLogP | 22.21 |
| TPSA | 350.74 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 170 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2300.71 |
| LogP ≤ 5 | 22.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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