trisodium 5-[[5-methoxy-2-methyl-4-[(5-oxidanyl-7-sulfonato-naphthalen-2-yl)carbamoylamino]phenyl]diazenyl]-4-(phenylsulfonyloxy)naphthalene-2-sulfonate

Systemtic Name: trisodium 5-[[5-methoxy-2-methyl-4-[(5-oxidanyl-7-sulfonato-naphthalen-2-yl)carbamoylamino]phenyl]diazenyl]-4-(phenylsulfonyloxy)naphthalene-2-sulfonate Openeye Name: trisodium 4-(benzenesulfonyloxy)-5-[4-[(5-hydroxy-7-sulfonato-2-naphthyl)carbamoylamino]-5-methoxy-2-methyl-phenyl]azo-naphthalene-2-sulfonate CAS Name: trisodium 4-(benzenesulfonyloxy)-5-[4-[[[(5-hydroxy-7-sulfonato-2-naphthalenyl)amino]-oxomethyl]amino]-5-methoxy-2-methylphenyl]azo-2-naphthalenesulfonate IUPAC Name: trisodium 4-(benzenesulfonyloxy)-5-[[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonate Traditional Name: trisodium 4-besyloxy-5-[4-[(5-hydroxy-7-sulfonato-2-naphthyl)carbamoylamino]-5-methoxy-2-methyl-phenyl]azo-naphthalene-2-sulfonate Formula: C35H26N4Na3O12S3+ MolecularWeight: 859.76485

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1N=NC2=CC=CC3=CC(=CC(=C32)OS(=O)(=O)C4=CC=CC=C4)S(=O)(=O)[O-])OC)NC(=O)NC5=CC6=CC(=CC(=C6C=C5)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=CC(=C(C=C1N=NC2=CC=CC3=CC(=CC(=C32)OS(=O)(=O)C4=CC=CC=C4)S(=O)(=O)[O-])OC)NC(=O)NC5=CC6=CC(=CC(=C6C=C5)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C35H28N4O12S3.3Na/c1-20-13-30(37-35(41)36-23-11-12-27-22(14-23)16-25(17-31(27)40)52(42,43)44)32(50-2)19-29(20)39-38-28-10-6-7-21-15-26(53(45,46)47)18-33(34(21)28)51-54(48,49)24-8-4-3-5-9-24;;;/h3-19,40H,1-2H3,(H2,36,37,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-2