C96H99AlBr6LiN23O13S — CID 159802487
lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane (PubChem CID 159802487) has the molecular formula C96H99AlBr6LiN23O13S and a molecular weight of 2328.41 g/mol. Its IUPAC name is lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane.
| Compound Name | lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane |
|---|---|
| PubChem CID | 159802487 |
| Molecular Formula | C96H99AlBr6LiN23O13S |
| Molecular Weight | 2328.41 g/mol |
| Exact Mass | 2321.26 |
| IUPAC Name | lithium;alumane;2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde;[2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;[2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazol-5-yl]methanol;(6-bromo-2-pyridinyl)methyl methanesulfonate;ethyl 2-amino-1-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3-[(6-bromo-2-pyridinyl)methyl]benzimidazole-5-carboxylate;ethyl 2-amino-3H-indole-5-carboxylate;hydride;oxolane |
| SMILES | C1CCOC1.CCOC(=O)c1ccc2c(c1)CC(N)=N2.CCOC(=O)c1ccc2c(c1)nc(N)n2Cc1cccc(Br)n1.CCOC(=O)c1ccc2nc(N)n(Cc3cccc(Br)n3)c2c1.CS(=O)(=O)OCc1cccc(Br)n1.Nc1nc2cc(CO)ccc2n1Cc1cccc(Br)n1.Nc1nc2ccc(C=O)cc2n1Cc1cccc(Br)n1.Nc1nc2ccc(CO)cc2n1Cc1cccc(Br)n1.[AlH3].[H-].[Li+] |
| InChI | InChI=1S/2C16H15BrN4O2.2C14H13BrN4O.C14H11BrN4O.C11H12N2O2.C7H8BrNO3S.C4H8O.Al.Li.4H/c1-2-23-15(22)10-6-7-13-12(8-10)20-16(18)21(13)9-11-4-3-5-14(17)19-11;1-2-23-15(22)10-6-7-12-13(8-10)21(16(18)20-12)9-11-4-3-5-14(17)19-11;15-13-3-1-2-10(17-13)7-19-12-5-4-9(8-20)6-11(12)18-14(19)16;2*15-13-3-1-2-10(17-13)7-19-12-6-9(8-20)4-5-11(12)18-14(19)16;1-2-15-11(14)7-3-4-9-8(5-7)6-10(12)13-9;1-13(10,11)12-5-6-3-2-4-7(8)9-6;1-2-4-5-3-1;;;;;;/h2*3-8H,2,9H2,1H3,(H2,18,20);2*1-6,20H,7-8H2,(H2,16,18);1-6,8H,7H2,(H2,16,18);3-5H,2,6H2,1H3,(H2,12,13);2-4H,5H2,1H3;1-4H2;;;;;;/q;;;;;;;;;+1;;;;-1 |
| InChIKey | DGZMHLWRKVXBPJ-UHFFFAOYSA-N |
| XLogP | 12.73 |
| TPSA | 523.95 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 141 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2328.41 |
| LogP ≤ 5 | 12.73 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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