trisodium 2-[[3-methyl-5-oxidanylidene-1-[4-(2-sulfonatooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]naphthalene-1,5-disulfonate

Systemtic Name: trisodium 2-[[3-methyl-5-oxidanylidene-1-[4-(2-sulfonatooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]naphthalene-1,5-disulfonate Openeye Name: trisodium 2-[[3-methyl-5-oxo-1-[4-(2-sulfonatooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]azo]naphthalene-1,5-disulfonate CAS Name: trisodium 2-[[3-methyl-5-oxo-1-[4-(2-sulfonatooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]azo]naphthalene-1,5-disulfonate IUPAC Name: trisodium 2-[[3-methyl-5-oxo-1-[4-(2-sulfonatooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]naphthalene-1,5-disulfonate Traditional Name: trisodium 2-[[5-keto-3-methyl-1-[4-(2-sulfatoethylsulfonyl)phenyl]-2-pyrazolin-4-yl]azo]naphthalene-1,5-disulfonate Formula: C22H17N4Na3O13S4 MolecularWeight: 742.61869

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C22H20N4O13S4.3Na/c1-13-20(22(27)26(25-13)14-5-7-15(8-6-14)40(28,29)12-11-39-43(36,37)38)24-23-18-10-9-16-17(21(18)42(33,34)35)3-2-4-19(16)41(30,31)32;;;/h2-10,20H,11-12H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3