trisodium 8-[(4-methoxy-3-nitro-phenyl)carbonylamino]naphthalene-1,3,5-trisulfonate

Systemtic Name: trisodium 8-[(4-methoxy-3-nitro-phenyl)carbonylamino]naphthalene-1,3,5-trisulfonate Openeye Name: trisodium 8-[(4-methoxy-3-nitro-benzoyl)amino]naphthalene-1,3,5-trisulfonate CAS Name: trisodium 8-[[(4-methoxy-3-nitrophenyl)-oxomethyl]amino]naphthalene-1,3,5-trisulfonate IUPAC Name: trisodium 8-[(4-methoxy-3-nitrobenzoyl)amino]naphthalene-1,3,5-trisulfonate Traditional Name: trisodium 8-[(4-methoxy-3-nitro-benzoyl)amino]naphthalene-1,3,5-trisulfonate Formula: C18H11N2Na3O13S3 MolecularWeight: 628.44985

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C18H14N2O13S3.3Na/c1-33-14-4-2-9(6-13(14)20(22)23)18(21)19-12-3-5-15(35(27,28)29)11-7-10(34(24,25)26)8-16(17(11)12)36(30,31)32;;;/h2-8H,1H3,(H,19,21)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3