C135H146N12O16+6 — CID 158893326
bis([3-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium);[3-[(5-benzoyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium;trimethyl-[4-[(6-methyl-1H-indol-2-yl)methoxycarbonyl]phenyl]azanium;trimethyl-[4-[(5-phenoxy-1H-indol-2-yl)methoxycarbonyl]phenyl]azanium;trimethyl-[3-[(5-propan-2-yl-1H-indol-2-yl)methoxycarbonyl]phenyl]azanium (PubChem CID 158893326) has the molecular formula C135H146N12O16+6 and a molecular weight of 2192.72 g/mol. Its IUPAC name is bis([3-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium);[3-[(5-benzoyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium;trimethyl-[4-[(6-methyl-1H-indol-2-yl)methoxycarbonyl]phenyl]azanium;trimethyl-[4-[(5-phenoxy-1H-indol-2-yl)methoxycarbonyl]phenyl]azanium;trimethyl-[3-[(5-propan-2-yl-1H-indol-2-yl)methoxycarbonyl]phenyl]azanium.
| Compound Name | bis([3-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium);[3-[(5-benzoyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium;trimethyl-[4-[(6-methyl-1H-indol-2-yl)methoxycarbonyl]phenyl]azanium;trimethyl-[4-[(5-phenoxy-1H-indol-2-yl)methoxycarbonyl]phenyl]azanium;trimethyl-[3-[(5-propan-2-yl-1H-indol-2-yl)methoxycarbonyl]phenyl]azanium |
|---|---|
| PubChem CID | 158893326 |
| Molecular Formula | C135H146N12O16+6 |
| Molecular Weight | 2192.72 g/mol |
| Exact Mass | 2191.09 |
| IUPAC Name | bis([3-[(5-acetyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium);[3-[(5-benzoyl-1H-indol-2-yl)methoxycarbonyl]phenyl]-trimethylazanium;trimethyl-[4-[(6-methyl-1H-indol-2-yl)methoxycarbonyl]phenyl]azanium;trimethyl-[4-[(5-phenoxy-1H-indol-2-yl)methoxycarbonyl]phenyl]azanium;trimethyl-[3-[(5-propan-2-yl-1H-indol-2-yl)methoxycarbonyl]phenyl]azanium |
| SMILES | CC(=O)c1ccc2[nH]c(COC(=O)c3cccc([N+](C)(C)C)c3)cc2c1.CC(=O)c1ccc2[nH]c(COC(=O)c3cccc([N+](C)(C)C)c3)cc2c1.CC(C)c1ccc2[nH]c(COC(=O)c3cccc([N+](C)(C)C)c3)cc2c1.C[N+](C)(C)c1ccc(C(=O)OCc2cc3cc(Oc4ccccc4)ccc3[nH]2)cc1.C[N+](C)(C)c1cccc(C(=O)OCc2cc3cc(C(=O)c4ccccc4)ccc3[nH]2)c1.Cc1ccc2cc(COC(=O)c3ccc([N+](C)(C)C)cc3)[nH]c2c1 |
| InChI | InChI=1S/C26H24N2O3.C25H25N2O3.C22H27N2O2.2C21H22N2O3.C20H23N2O2/c1-28(2,3)23-11-7-10-20(16-23)26(30)31-17-22-15-21-14-19(12-13-24(21)27-22)25(29)18-8-5-4-6-9-18;1-27(2,3)21-11-9-18(10-12-21)25(28)29-17-20-15-19-16-23(13-14-24(19)26-20)30-22-7-5-4-6-8-22;1-15(2)16-9-10-21-18(11-16)12-19(23-21)14-26-22(25)17-7-6-8-20(13-17)24(3,4)5;2*1-14(24)15-8-9-20-17(10-15)11-18(22-20)13-26-21(25)16-6-5-7-19(12-16)23(2,3)4;1-14-5-6-16-12-17(21-19(16)11-14)13-24-20(23)15-7-9-18(10-8-15)22(2,3)4/h4-16H,17H2,1-3H3;4-16,26H,17H2,1-3H3;6-13,15,23H,14H2,1-5H3;2*5-12H,13H2,1-4H3;5-12,21H,13H2,1-4H3/q;2*+1;;;+1/p+3 |
| InChIKey | SBNKWXVGHKYMDX-UHFFFAOYSA-Q |
| XLogP | 27.19 |
| TPSA | 312.98 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 163 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2192.72 |
| LogP ≤ 5 | 27.19 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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