(3E)-6,6-bis(aminomethyl)-3-[[4-(dimethylamino)-3-sulfo-phenyl]-[2-ethoxy-4-[(4-methyl-2-sulfo-phenyl)amino]phenyl]methylidene]cyclohexa-1,4-diene-1-sulfonic acid

Systemtic Name: (3E)-6,6-bis(aminomethyl)-3-[[4-(dimethylamino)-3-sulfo-phenyl]-[2-ethoxy-4-[(4-methyl-2-sulfo-phenyl)amino]phenyl]methylidene]cyclohexa-1,4-diene-1-sulfonic acid Openeye Name: (3E)-6,6-bis(aminomethyl)-3-[[4-(dimethylamino)-3-sulfo-phenyl]-[2-ethoxy-4-(4-methyl-2-sulfo-anilino)phenyl]methylene]cyclohexa-1,4-diene-1-sulfonic acid CAS Name: (3E)-6,6-bis(aminomethyl)-3-[[4-(dimethylamino)-3-sulfophenyl]-[2-ethoxy-4-(4-methyl-2-sulfoanilino)phenyl]methylidene]-1-cyclohexa-1,4-dienesulfonic acid IUPAC Name: (3E)-6,6-bis(aminomethyl)-3-[[4-(dimethylamino)-3-sulfophenyl]-[2-ethoxy-4-(4-methyl-2-sulfoanilino)phenyl]methylidene]cyclohexa-1,4-diene-1-sulfonic acid Traditional Name: (3E)-6,6-bis(aminomethyl)-3-[[4-(dimethylamino)-3-sulfo-phenyl]-[2-ethoxy-4-(4-methyl-2-sulfo-anilino)phenyl]methylene]cyclohexa-1,4-diene-1-sulfonic acid Formula: C32H38N4O10S3 MolecularWeight: 734.85992

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)NC2=C(C=C(C=C2)C)S(=O)(=O)O)C(=C3C=CC(C(=C3)S(=O)(=O)O)(CN)CN)C4=CC(=C(C=C4)N(C)C)S(=O)(=O)O

Isomeric SMILES

CCOC1=C(C=CC(=C1)NC2=C(C=C(C=C2)C)S(=O)(=O)O)/C(=C/3\C=CC(C(=C3)S(=O)(=O)O)(CN)CN)/C4=CC(=C(C=C4)N(C)C)S(=O)(=O)O

InChI

InChI=1S/C32H38N4O10S3/c1-5-46-27-17-23(35-25-10-6-20(2)14-28(25)47(37,38)39)8-9-24(27)31(21-7-11-26(36(3)4)29(15-21)48(40,41)42)22-12-13-32(18-33,19-34)30(16-22)49(43,44)45/h6-17,35H,5,18-19,33-34H2,1-4H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)/b31-22+