trisodium 5-[[4-[(4-methylphenyl)amino]-5-sulfonato-naphthalen-1-yl]diazenyl]-4-oxidanyl-naphthalene-1,7-disulfonate

Systemtic Name: trisodium 5-[[4-[(4-methylphenyl)amino]-5-sulfonato-naphthalen-1-yl]diazenyl]-4-oxidanyl-naphthalene-1,7-disulfonate Openeye Name: trisodium 4-hydroxy-5-[[4-(4-methylanilino)-5-sulfonato-1-naphthyl]azo]naphthalene-1,7-disulfonate CAS Name: trisodium 4-hydroxy-5-[[4-(4-methylanilino)-5-sulfonato-1-naphthalenyl]azo]naphthalene-1,7-disulfonate IUPAC Name: trisodium 4-hydroxy-5-[[4-(4-methylanilino)-5-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate Traditional Name: trisodium 4-hydroxy-5-[[4-(p-toluidino)-5-sulfonato-1-naphthyl]azo]naphthalene-1,7-disulfonate Formula: C27H18N3Na3O10S3 MolecularWeight: 709.61023

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC(=CC5=C(C=CC(=C45)O)S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC(=CC5=C(C=CC(=C45)O)S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C27H21N3O10S3.3Na/c1-15-5-7-16(8-6-15)28-21-10-9-20(18-3-2-4-25(27(18)21)43(38,39)40)29-30-22-14-17(41(32,33)34)13-19-24(42(35,36)37)12-11-23(31)26(19)22;;;/h2-14,28,31H,1H3,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3