trisodium 4-azanyl-3-[[4-[4-[(1-azanyl-4-sulfonato-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]naphthalene-1,7-disulfonate

Systemtic Name: trisodium 4-azanyl-3-[[4-[4-[(1-azanyl-4-sulfonato-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]naphthalene-1,7-disulfonate Openeye Name: trisodium 4-amino-3-[4-[4-[(1-amino-4-sulfonato-2-naphthyl)azo]-3-methyl-phenyl]-2-methyl-phenyl]azo-naphthalene-1,7-disulfonate CAS Name: trisodium 4-amino-3-[4-[4-[(1-amino-4-sulfonato-2-naphthalenyl)azo]-3-methylphenyl]-2-methylphenyl]azonaphthalene-1,7-disulfonate IUPAC Name: trisodium 4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1,7-disulfonate Traditional Name: trisodium 4-amino-3-[4-[4-[(1-amino-4-sulfonato-2-naphthyl)azo]-3-methyl-phenyl]-2-methyl-phenyl]azo-naphthalene-1,7-disulfonate Formula: C34H25N6Na3O9S3 MolecularWeight: 826.76141

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])N)C)N=NC5=CC(=C6C=C(C=CC6=C5N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])N)C)N=NC5=CC(=C6C=C(C=CC6=C5N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C34H28N6O9S3.3Na/c1-18-13-20(7-11-27(18)37-39-29-16-31(51(44,45)46)23-5-3-4-6-24(23)33(29)35)21-8-12-28(19(2)14-21)38-40-30-17-32(52(47,48)49)26-15-22(50(41,42)43)9-10-25(26)34(30)36;;;/h3-17H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3