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

Systemtic Name: trisodium 4-[[5-methoxy-2-methyl-4-[(5-oxidanyl-7-sulfonato-naphthalen-2-yl)carbamoylamino]phenyl]diazenyl]-5-(phenylsulfonyloxy)naphthalene-2-sulfonate Openeye Name: trisodium 5-(benzenesulfonyloxy)-4-[4-[(5-hydroxy-7-sulfonato-2-naphthyl)carbamoylamino]-5-methoxy-2-methyl-phenyl]azo-naphthalene-2-sulfonate CAS Name: trisodium 5-(benzenesulfonyloxy)-4-[4-[[[(5-hydroxy-7-sulfonato-2-naphthalenyl)amino]-oxomethyl]amino]-5-methoxy-2-methylphenyl]azo-2-naphthalenesulfonate IUPAC Name: trisodium 5-(benzenesulfonyloxy)-4-[[4-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2-sulfonate Traditional Name: trisodium 5-besyloxy-4-[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=C3C(=CC(=C2)S(=O)(=O)[O-])C=CC=C3OS(=O)(=O)C4=CC=CC=C4)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=C3C(=CC(=C2)S(=O)(=O)[O-])C=CC=C3OS(=O)(=O)C4=CC=CC=C4)OC)NC(=O)NC5=CC6=CC(=CC(=C6C=C5)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C35H28N4O12S3.3Na/c1-20-13-29(37-35(41)36-23-11-12-27-22(14-23)16-26(18-31(27)40)53(45,46)47)33(50-2)19-28(20)38-39-30-17-25(52(42,43)44)15-21-7-6-10-32(34(21)30)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