ethyl-[(4Z)-4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methyl-phenyl]-(4-sulfophenyl)methylidene]-3-methyl-cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium

Systemtic Name: ethyl-[(4Z)-4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methyl-phenyl]-(4-sulfophenyl)methylidene]-3-methyl-cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium Openeye Name: ethyl-[(4Z)-4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methyl-phenyl]-(4-sulfophenyl)methylene]-3-methyl-cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]ammonium CAS Name: ethyl-[(4Z)-4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-sulfophenyl)methylidene]-3-methyl-1-cyclohexa-2,5-dienylidene]-[(3-sulfophenyl)methyl]ammonium IUPAC Name: ethyl-[(4Z)-4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]-(4-sulfophenyl)methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium Traditional Name: ethyl-[(4Z)-4-[[4-[ethyl-(3-sulfobenzyl)amino]-2-methyl-phenyl]-(4-sulfophenyl)methylene]-3-methyl-cyclohexa-2,5-dien-1-ylidene]-(3-sulfobenzyl)ammonium Formula: C39H41N2O9S3+ MolecularWeight: 777.94584

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)C5=CC=C(C=C5)S(=O)(=O)O)C

Isomeric SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)/C(=C\3/C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)/C5=CC=C(C=C5)S(=O)(=O)O)C

InChI

InChI=1S/C39H40N2O9S3/c1-5-40(25-29-9-7-11-35(23-29)52(45,46)47)32-15-19-37(27(3)21-32)39(31-13-17-34(18-14-31)51(42,43)44)38-20-16-33(22-28(38)4)41(6-2)26-30-10-8-12-36(24-30)53(48,49)50/h7-24H,5-6,25-26H2,1-4H3,(H2-,42,43,44,45,46,47,48,49,50)/p+1