8-[[4-methyl-3-[(4-methyl-3-nitro-phenyl)carbamoylamino]phenyl]carbonylamino]naphthalene-1,3,6-trisulfonic acid

Systemtic Name: 8-[[4-methyl-3-[(4-methyl-3-nitro-phenyl)carbamoylamino]phenyl]carbonylamino]naphthalene-1,3,6-trisulfonic acid Openeye Name: 8-[[4-methyl-3-[(4-methyl-3-nitro-phenyl)carbamoylamino]benzoyl]amino]naphthalene-1,3,6-trisulfonic acid CAS Name: 8-[[[4-methyl-3-[[(4-methyl-3-nitroanilino)-oxomethyl]amino]phenyl]-oxomethyl]amino]naphthalene-1,3,6-trisulfonic acid IUPAC Name: 8-[[4-methyl-3-[(4-methyl-3-nitrophenyl)carbamoylamino]benzoyl]amino]naphthalene-1,3,6-trisulfonic acid Traditional Name: 8-[[4-methyl-3-[(4-methyl-3-nitro-phenyl)carbamoylamino]benzoyl]amino]naphthalene-1,3,6-trisulfonic acid Formula: C26H22N4O13S3 MolecularWeight: 694.66688

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)NC4=CC(=C(C=C4)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)NC4=CC(=C(C=C4)C)[N+](=O)[O-]

InChI

InChI=1S/C26H22N4O13S3/c1-13-3-5-15(9-20(13)29-26(32)27-17-6-4-14(2)22(10-17)30(33)34)25(31)28-21-11-18(44(35,36)37)7-16-8-19(45(38,39)40)12-23(24(16)21)46(41,42)43/h3-12H,1-2H3,(H,28,31)(H2,27,29,32)(H,35,36,37)(H,38,39,40)(H,41,42,43)