Products 2231255-31-3
CAS 2231255-31-3 is the registry number for Abenacianine. Offered by: MedChemExpress. Available pack sizes: Get quote.
2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonate (CAS 2231255-31-3) is a chemical compound with the molecular formula C127H145ClF4N10O23S5 and a molecular weight of 2451.3 g/mol. IUPAC name: 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonate. InChIKey: NSTNPRUQYXIYCN-WQLOVQMRSA-N.
| Molecular formula | C127H145ClF4N10O23S5 |
|---|---|
| Molecular weight | 2451.3 g/mol |
| IUPAC name | 2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonate |
| InChIKey | NSTNPRUQYXIYCN-WQLOVQMRSA-N |
| SMILES | CC\1(C2=C(C=CC(=C2)N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)N(/C1=C/C=C/3\CCCC(=C3Cl)/C=C/C4=[N+](C5=C(C4(C)C)C6=C(C=C5)C=C(C=C6)S(=O)(=O)[O-])CCCCCC(=O)NCCNC(=O)C7=C(C(=C(C(=C7F)F)OCC(=O)[C@H](CCCCNC(=O)CCCCC[N+]8=C(C(C9=C8C=CC1=CC=CC=C19)(C)C)/C=C/C=C/C=C/C=C/1\C(C2=C(N1CCCCS(=O)(=O)[O-])C=CC1=CC=CC=C12)(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)F)F)CCCS(=O)(=O)O)C |
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