disodium 8-[[3-[(3-aminophenyl)carbonylamino]-4-methyl-phenyl]carbonylamino]-5-sulfinatooxy-3-sulfo-naphthalene-1-sulfonate

Systemtic Name: disodium 8-[[3-[(3-aminophenyl)carbonylamino]-4-methyl-phenyl]carbonylamino]-5-sulfinatooxy-3-sulfo-naphthalene-1-sulfonate Openeye Name: disodium 8-[[3-[(3-aminobenzoyl)amino]-4-methyl-benzoyl]amino]-5-sulfinatooxy-3-sulfo-naphthalene-1-sulfonate CAS Name: disodium 8-[[[3-[[(3-aminophenyl)-oxomethyl]amino]-4-methylphenyl]-oxomethyl]amino]-5-sulfinatooxy-3-sulfo-1-naphthalenesulfonate IUPAC Name: disodium 8-[[3-[(3-aminobenzoyl)amino]-4-methylbenzoyl]amino]-5-sulfinatooxy-3-sulfonaphthalene-1-sulfonate Traditional Name: disodium 8-[[3-[(3-aminobenzoyl)amino]-4-methyl-benzoyl]amino]-5-sulfito-3-sulfo-naphthalene-1-sulfonate Formula: C25H19N3Na2O11S3 MolecularWeight: 679.6064

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)OS(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-])NC(=O)C4=CC(=CC=C4)N.[Na+].[Na+]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)OS(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-])NC(=O)C4=CC(=CC=C4)N.[Na+].[Na+]

InChI

InChI=1S/C25H21N3O11S3.2Na/c1-13-5-6-15(10-20(13)28-24(29)14-3-2-4-16(26)9-14)25(30)27-19-7-8-21(39-40(31)32)18-11-17(41(33,34)35)12-22(23(18)19)42(36,37)38;;/h2-12H,26H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2