trisodium 3-[4-[[5-[(4-azanyl-6-chloranyl-1,3,5-triazin-2-yl)amino]-2-sulfonato-phenyl]diazenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]naphthalene-1,5-disulfonate

Systemtic Name: trisodium 3-[4-[[5-[(4-azanyl-6-chloranyl-1,3,5-triazin-2-yl)amino]-2-sulfonato-phenyl]diazenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]naphthalene-1,5-disulfonate Openeye Name: trisodium 3-[4-[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonato-phenyl]azo-3-methyl-5-oxo-4H-pyrazol-1-yl]naphthalene-1,5-disulfonate CAS Name: trisodium 3-[4-[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]azo-3-methyl-5-oxo-4H-pyrazol-1-yl]naphthalene-1,5-disulfonate IUPAC Name: trisodium 3-[4-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]naphthalene-1,5-disulfonate Traditional Name: trisodium 3-[4-[5-[(4-amino-6-chloro-s-triazin-2-yl)amino]-2-sulfonato-phenyl]azo-5-keto-3-methyl-2-pyrazolin-1-yl]naphthalene-1,5-disulfonate Formula: C23H15ClN9Na3O10S3 MolecularWeight: 778.03681

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)N)Cl)S(=O)(=O)[O-])C4=CC(=C5C=CC=C(C5=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)N)Cl)S(=O)(=O)[O-])C4=CC(=C5C=CC=C(C5=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C23H18ClN9O10S3.3Na/c1-10-19(31-30-15-7-11(5-6-17(15)45(38,39)40)26-23-28-21(24)27-22(25)29-23)20(34)33(32-10)12-8-14-13(18(9-12)46(41,42)43)3-2-4-16(14)44(35,36)37;;;/h2-9,19H,1H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H3,25,26,27,28,29);;;/q;3*+1/p-3