C110H110Cl11N42O14+7 — CID 161190155
2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]acetamide;2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]acetamide;2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide;2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]acetamide;bis(2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide) (PubChem CID 161190155) has the molecular formula C110H110Cl11N42O14+7 and a molecular weight of 2634.35 g/mol. Its IUPAC name is 2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]acetamide;2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]acetamide;2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide;2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]acetamide;bis(2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide).
| Compound Name | 2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]acetamide;2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]acetamide;2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide;2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]acetamide;bis(2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide) |
|---|---|
| PubChem CID | 161190155 |
| Molecular Formula | C110H110Cl11N42O14+7 |
| Molecular Weight | 2634.35 g/mol |
| Exact Mass | 2627.57 |
| IUPAC Name | 2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]acetamide;2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]acetamide;2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide;2-(6-amino-3-chloro-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]acetamide;bis(2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide) |
| SMILES | N#Cc1ccc(N)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1.N#Cc1ccc(N)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1.N#Cc1ccc(N)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CN.NCCc1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(N)[n+]1O.NCc1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(N)[n+]1O.Nc1ccc(Cl)c(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)[n+]1O.Nc1ccc(Cl)c(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)[n+]1O |
| InChI | InChI=1S/C16H14Cl2N6O2.C16H18Cl2N4O2.2C16H13ClN8O2.C16H16ClN5O2.C15H13Cl2N7O2.C15H16Cl2N4O2/c17-11-1-3-13(23-9-20-8-22-23)10(5-11)7-21-16(25)6-14-12(18)2-4-15(19)24(14)26;17-12-2-1-10(5-6-19)11(7-12)9-21-16(23)8-14-13(18)3-4-15(20)22(14)24;2*17-12-2-3-13(24-9-21-22-23-24)11(5-12)8-20-16(26)6-14-10(7-18)1-4-15(19)25(14)27;17-13-3-1-10(7-18)12(5-13)9-21-16(23)6-14-11(8-19)2-4-15(20)22(14)24;16-10-1-3-12(23-8-20-21-22-23)9(5-10)7-19-15(25)6-13-11(17)2-4-14(18)24(13)26;16-11-2-1-9(7-18)10(5-11)8-20-15(22)6-13-12(17)3-4-14(19)21(13)23/h1-5,8-9,19,26H,6-7H2,(H,21,25);1-4,7,20,24H,5-6,8-9,19H2,(H,21,23);2*1-5,9,19,27H,6,8H2,(H,20,26);1-5,20,24H,6-7,9,18H2,(H,21,23);1-5,8,18,26H,6-7H2,(H,19,25);1-5,19,23H,6-8,18H2,(H,20,22)/p+7 |
| InChIKey | QOTVWYKVZXOZGB-UHFFFAOYSA-U |
| XLogP | 6.30 |
| TPSA | 865.55 Ų |
| H-Bond Donors | 24 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 177 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2634.35 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 24 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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