3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyano-pyrazol-1-yl]-4-sulfinooxy-benzenesulfonic acid

Systemtic Name: 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyano-pyrazol-1-yl]-4-sulfinooxy-benzenesulfonic acid Openeye Name: 3-[5-[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]azo-4-cyano-pyrazol-1-yl]-4-sulfinooxy-benzenesulfonic acid CAS Name: 3-[5-[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]azo-4-cyano-1-pyrazolyl]-4-sulfinooxybenzenesulfonic acid IUPAC Name: 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-sulfinooxybenzenesulfonic acid Traditional Name: 3-[5-[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]azo-4-cyano-pyrazol-1-yl]-4-sulfinooxy-besylic acid Formula: C26H31N7O13S4 MolecularWeight: 777.82344

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)N=NC2=C(C=NN2C3=C(C=CC(=C3)S(=O)(=O)O)OS(=O)O)C#N

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)N=NC2=C(C=NN2C3=C(C=CC(=C3)S(=O)(=O)O)OS(=O)O)C#N

InChI

InChI=1S/C26H31N7O13S4/c1-18(34)29-23-14-20(32(10-2-4-12-48(37,38)39)11-3-5-13-49(40,41)42)6-8-22(23)30-31-26-19(16-27)17-28-33(26)24-15-21(50(43,44)45)7-9-25(24)46-47(35)36/h6-9,14-15,17H,2-5,10-13H2,1H3,(H,29,34)(H,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)