trisodium 8-[[6-[(3-aminophenyl)carbonylamino]-2-methyl-quinolin-4-yl]amino]-6-sulfinatooxy-naphthalene-1,3-disulfonate

Systemtic Name: trisodium 8-[[6-[(3-aminophenyl)carbonylamino]-2-methyl-quinolin-4-yl]amino]-6-sulfinatooxy-naphthalene-1,3-disulfonate Openeye Name: trisodium 8-[[6-[(3-aminobenzoyl)amino]-2-methyl-4-quinolyl]amino]-6-sulfinatooxy-naphthalene-1,3-disulfonate CAS Name: trisodium 8-[[6-[[(3-aminophenyl)-oxomethyl]amino]-2-methyl-4-quinolinyl]amino]-6-sulfinatooxynaphthalene-1,3-disulfonate IUPAC Name: trisodium 8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]-6-sulfinatooxynaphthalene-1,3-disulfonate Traditional Name: trisodium 8-[[6-[(3-aminobenzoyl)amino]-2-methyl-4-quinolyl]amino]-6-sulfito-naphthalene-1,3-disulfonate Formula: C27H19N4Na3O10S3 MolecularWeight: 724.62487

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)N)C(=C1)NC4=C5C(=CC(=C4)OS(=O)[O-])C=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=NC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)N)C(=C1)NC4=C5C(=CC(=C4)OS(=O)[O-])C=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C27H22N4O10S3.3Na/c1-14-7-23(21-11-18(5-6-22(21)29-14)30-27(32)15-3-2-4-17(28)8-15)31-24-12-19(41-42(33)34)9-16-10-20(43(35,36)37)13-25(26(16)24)44(38,39)40;;;/h2-13H,28H2,1H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3