C105H135Br2LiN11O15- — CID 161447501
lithium;5-bromo-1,2-dimethylindole;5-bromo-2-methyl-1H-indole;N-tert-butyl-1-(1,2-dimethylindol-5-yl)butan-1-imine;dimethyl 2-ethylidenepropanedioate;1-(1,2-dimethylindol-5-yl)butan-1-one;6-(1,2-dimethylindol-5-yl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;N-methoxy-N-methylbutanamide;methyl 6-(1,2-dimethylindol-5-yl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylate;2-methylpropan-2-amine;dihydroxide (PubChem CID 161447501) has the molecular formula C105H135Br2LiN11O15- and a molecular weight of 1958.05 g/mol. Its IUPAC name is lithium;5-bromo-1,2-dimethylindole;5-bromo-2-methyl-1H-indole;N-tert-butyl-1-(1,2-dimethylindol-5-yl)butan-1-imine;dimethyl 2-ethylidenepropanedioate;1-(1,2-dimethylindol-5-yl)butan-1-one;6-(1,2-dimethylindol-5-yl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;N-methoxy-N-methylbutanamide;methyl 6-(1,2-dimethylindol-5-yl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylate;2-methylpropan-2-amine;dihydroxide.
| Compound Name | lithium;5-bromo-1,2-dimethylindole;5-bromo-2-methyl-1H-indole;N-tert-butyl-1-(1,2-dimethylindol-5-yl)butan-1-imine;dimethyl 2-ethylidenepropanedioate;1-(1,2-dimethylindol-5-yl)butan-1-one;6-(1,2-dimethylindol-5-yl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;N-methoxy-N-methylbutanamide;methyl 6-(1,2-dimethylindol-5-yl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylate;2-methylpropan-2-amine;dihydroxide |
|---|---|
| PubChem CID | 161447501 |
| Molecular Formula | C105H135Br2LiN11O15- |
| Molecular Weight | 1958.05 g/mol |
| Exact Mass | 1954.87 |
| IUPAC Name | lithium;5-bromo-1,2-dimethylindole;5-bromo-2-methyl-1H-indole;N-tert-butyl-1-(1,2-dimethylindol-5-yl)butan-1-imine;dimethyl 2-ethylidenepropanedioate;1-(1,2-dimethylindol-5-yl)butan-1-one;6-(1,2-dimethylindol-5-yl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;N-methoxy-N-methylbutanamide;methyl 6-(1,2-dimethylindol-5-yl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylate;2-methylpropan-2-amine;dihydroxide |
| SMILES | CC(C)(C)N.CC=C(C(=O)OC)C(=O)OC.CCC/C(=N\C(C)(C)C)c1ccc2c(c1)cc(C)n2C.CCCC(=O)N(C)OC.CCCC(=O)c1ccc2c(c1)cc(C)n2C.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(C)n2C.CCc1cc(C(=O)OC)c(=O)[nH]c1-c1ccc2c(c1)cc(C)n2C.Cc1cc2cc(Br)ccc2[nH]1.Cc1cc2cc(Br)ccc2n1C.[Li+].[OH-].[OH-] |
| InChI | InChI=1S/C19H20N2O3.C18H18N2O3.C18H26N2.C14H17NO.C10H10BrN.C9H8BrN.C7H10O4.C6H13NO2.C4H11N.Li.2H2O/c1-5-12-10-15(19(23)24-4)18(22)20-17(12)13-6-7-16-14(9-13)8-11(2)21(16)3;1-4-11-9-14(18(22)23)17(21)19-16(11)12-5-6-15-13(8-12)7-10(2)20(15)3;1-7-8-16(19-18(3,4)5)14-9-10-17-15(12-14)11-13(2)20(17)6;1-4-5-14(16)11-6-7-13-12(9-11)8-10(2)15(13)3;1-7-5-8-6-9(11)3-4-10(8)12(7)2;1-6-4-7-5-8(10)2-3-9(7)11-6;1-4-5(6(8)10-2)7(9)11-3;1-4-5-6(8)7(2)9-3;1-4(2,3)5;;;/h6-10H,5H2,1-4H3,(H,20,22);5-9H,4H2,1-3H3,(H,19,21)(H,22,23);9-12H,7-8H2,1-6H3;6-9H,4-5H2,1-3H3;3-6H,1-2H3;2-5,11H,1H3;4H,1-3H3;4-5H2,1-3H3;5H2,1-3H3;;2*1H2/q;;;;;;;;;+1;;/p-2/b;;19-16+;;;;;;;;; |
| InChIKey | VMQDRAMGKKGHSW-HIHKBLENSA-L |
| XLogP | 19.60 |
| TPSA | 367.35 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 134 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1958.05 |
| LogP ≤ 5 | 19.60 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
|---|