tetrasodium 4-[[4-[[4-chloranyl-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]diazenyl]-1-[3-[[4-chloranyl-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-sulfonato-phenyl]-5-oxidanylidene-4H-pyrazole-3-carboxylate

Systemtic Name: tetrasodium 4-[[4-[[4-chloranyl-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]diazenyl]-1-[3-[[4-chloranyl-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-sulfonato-phenyl]-5-oxidanylidene-4H-pyrazole-3-carboxylate Openeye Name: tetrasodium 1-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methyl-5-sulfonato-phenyl]-4-[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonato-phenyl]azo-5-oxo-4H-pyrazole-3-carboxylate CAS Name: tetrasodium 1-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methyl-5-sulfonatophenyl]-4-[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]azo-5-oxo-4H-pyrazole-3-carboxylate IUPAC Name: tetrasodium 1-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methyl-5-sulfonatophenyl]-4-[[4-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-oxo-4H-pyrazole-3-carboxylate Traditional Name: tetrasodium 1-[3-[[4-chloro-6-(3-sulfoanilino)-s-triazin-2-yl]amino]-2-methyl-5-sulfonato-phenyl]-4-[4-[[4-chloro-6-(3-sulfonatoanilino)-s-triazin-2-yl]amino]-2-sulfonato-phenyl]azo-5-keto-2-pyrazoline-3-carboxylate Formula: C35H22Cl2N14Na4O15S4 MolecularWeight: 1169.75906

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1N2C(=O)C(C(=N2)C(=O)[O-])N=NC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC(=CC=C5)S(=O)(=O)[O-])Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=NC(=NC(=N6)NC7=CC(=CC=C7)S(=O)(=O)O)Cl.[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C(C=C(C=C1N2C(=O)C(C(=N2)C(=O)[O-])N=NC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC(=CC=C5)S(=O)(=O)[O-])Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=NC(=NC(=N6)NC7=CC(=CC=C7)S(=O)(=O)O)Cl.[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C35H26Cl2N14O15S4.4Na/c1-15-23(41-35-45-31(37)44-33(47-35)39-17-5-3-7-20(11-17)68(58,59)60)13-21(69(61,62)63)14-24(15)51-28(52)26(27(50-51)29(53)54)49-48-22-9-8-18(12-25(22)70(64,65)66)40-34-43-30(36)42-32(46-34)38-16-4-2-6-19(10-16)67(55,56)57;;;;/h2-14,26H,1H3,(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,38,40,42,43,46)(H2,39,41,44,45,47);;;;/q;4*+1/p-4