trisodium 4-methyl-5-[(4-phenylazanyl-5-sulfonato-naphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate

Systemtic Name: trisodium 4-methyl-5-[(4-phenylazanyl-5-sulfonato-naphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate Openeye Name: trisodium 4-[(4-anilino-5-sulfonato-1-naphthyl)azo]-5-methyl-naphthalene-2,7-disulfonate CAS Name: trisodium 4-[(4-anilino-5-sulfonato-1-naphthalenyl)azo]-5-methylnaphthalene-2,7-disulfonate IUPAC Name: trisodium 4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]-5-methylnaphthalene-2,7-disulfonate Traditional Name: trisodium 4-[(4-anilino-5-sulfonato-1-naphthyl)azo]-5-methyl-naphthalene-2,7-disulfonate Formula: C27H18N3Na3O9S3 MolecularWeight: 693.61083

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=CC(=C1)S(=O)(=O)[O-])C=C(C=C2N=NC3=C4C=CC=C(C4=C(C=C3)NC5=CC=CC=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C2C(=CC(=C1)S(=O)(=O)[O-])C=C(C=C2N=NC3=C4C=CC=C(C4=C(C=C3)NC5=CC=CC=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C27H21N3O9S3.3Na/c1-16-12-19(40(31,32)33)13-17-14-20(41(34,35)36)15-24(26(16)17)30-29-22-10-11-23(28-18-6-3-2-4-7-18)27-21(22)8-5-9-25(27)42(37,38)39;;;/h2-15,28H,1H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3