ethyl-[(4Z)-4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methyl-phenyl]-(4-phenylazanylphenyl)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-phenylazanylphenyl)methylidene]-3-methyl-cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium Openeye Name: [(4Z)-4-[(4-anilinophenyl)-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methyl-phenyl]methylene]-3-methyl-cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]ammonium CAS Name: [(4Z)-4-[(4-anilinophenyl)-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]-3-methyl-1-cyclohexa-2,5-dienylidene]-ethyl-[(3-sulfophenyl)methyl]ammonium IUPAC Name: [(4Z)-4-[(4-anilinophenyl)-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium Traditional Name: [(4Z)-4-[(4-anilinophenyl)-[4-[ethyl-(3-sulfobenzyl)amino]-2-methyl-phenyl]methylene]-3-methyl-cyclohexa-2,5-dien-1-ylidene]-ethyl-(3-sulfobenzyl)ammonium Formula: C45H46N3O6S2+ MolecularWeight: 788.99324

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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)NC6=CC=CC=C6)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)NC6=CC=CC=C6)C

InChI

InChI=1S/C45H45N3O6S2/c1-5-47(30-34-12-10-16-41(28-34)55(49,50)51)39-22-24-43(32(3)26-39)45(36-18-20-38(21-19-36)46-37-14-8-7-9-15-37)44-25-23-40(27-33(44)4)48(6-2)31-35-13-11-17-42(29-35)56(52,53)54/h7-29H,5-6,30-31H2,1-4H3,(H2,49,50,51,52,53,54)/p+1