(2E)-3-[4-[[4-[[4-[(4-azanylpyrimidin-2-yl)oxymethyl]phenyl]-methyl-carbamoyl]phenyl]-methyl-amino]-4-oxidanylidene-butyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-indole-5-sulfonic acid

Systemtic Name: (2E)-3-[4-[[4-[[4-[(4-azanylpyrimidin-2-yl)oxymethyl]phenyl]-methyl-carbamoyl]phenyl]-methyl-amino]-4-oxidanylidene-butyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-indole-5-sulfonic acid Openeye Name: (2E)-3-[4-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-methyl-carbamoyl]-N-methyl-anilino]-4-oxo-butyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-indoline-5-sulfonic acid CAS Name: (2E)-3-[4-[4-[[4-[(4-amino-2-pyrimidinyl)oxymethyl]-N-methylanilino]-oxomethyl]-N-methylanilino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2-indol-1-iumyl)penta-2,4-dienylidene]-3-methyl-5-indolesulfonic acid IUPAC Name: (2E)-3-[4-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-methylcarbamoyl]-N-methylanilino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid Traditional Name: (2E)-3-[4-[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-methyl-carbamoyl]-N-methyl-anilino]-4-keto-butyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-indoline-5-sulfonic acid Formula: C52H58N7O9S2+ MolecularWeight: 989.18842

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=C(C=C2)S(=O)(=O)O)C(C1=CC=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CC)(C)CCCC(=O)N(C)C5=CC=C(C=C5)C(=O)N(C)C6=CC=C(C=C6)COC7=NC=CC(=N7)N

Isomeric SMILES

CCN\1C2=C(C=C(C=C2)S(=O)(=O)O)C(/C1=C\C=C\C=C\C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CC)(C)CCCC(=O)N(C)C5=CC=C(C=C5)C(=O)N(C)C6=CC=C(C=C6)COC7=NC=CC(=N7)N

InChI

InChI=1S/C52H57N7O9S2/c1-8-58-43-27-25-39(69(62,63)64)32-41(43)51(3,4)45(58)14-11-10-12-15-46-52(5,42-33-40(70(65,66)67)26-28-44(42)59(46)9-2)30-13-16-48(60)56(6)37-23-19-36(20-24-37)49(61)57(7)38-21-17-35(18-22-38)34-68-50-54-31-29-47(53)55-50/h10-12,14-15,17-29,31-33H,8-9,13,16,30,34H2,1-7H3,(H3-,53,54,55,62,63,64,65,66,67)/p+1