[1-(2-methanoyl-3-sulfo-phenyl)dodecan-4-yl-[(4-methylphenyl)-phenyl-amino]azaniumylidene]azanide; 4-phenoxybenzoic acid

Systemtic Name: [1-(2-methanoyl-3-sulfo-phenyl)dodecan-4-yl-[(4-methylphenyl)-phenyl-amino]azaniumylidene]azanide; 4-phenoxybenzoic acid Openeye Name: [1-[3-(2-formyl-3-sulfo-phenyl)propyl]nonyl-[N-(p-tolyl)anilino]iminio]azanide; 4-phenoxybenzoic acid CAS Name: [1-(2-formyl-3-sulfophenyl)dodecan-4-yl-(N-(4-methylphenyl)anilino)iminio]azanide; 4-phenoxybenzoic acid IUPAC Name: [1-(2-formyl-3-sulfophenyl)dodecan-4-yl-(N-(4-methylphenyl)anilino)azaniumylidene]azanide; 4-phenoxybenzoic acid Traditional Name: [1-[3-(2-formyl-3-sulfo-phenyl)propyl]nonyl-[N-(p-tolyl)anilino]iminio]azanide; 4-phenoxybenzoic acid Formula: C45H51N3O7S MolecularWeight: 777.96734

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(CCCC1=C(C(=CC=C1)S(=O)(=O)O)C=O)[N+](=[N-])N(C2=CC=CC=C2)C3=CC=C(C=C3)C.C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CCCCCCCCC(CCCC1=C(C(=CC=C1)S(=O)(=O)O)C=O)[N+](=[N-])N(C2=CC=CC=C2)C3=CC=C(C=C3)C.C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C32H41N3O4S.C13H10O3/c1-3-4-5-6-7-9-18-30(19-12-14-27-15-13-20-32(31(27)25-36)40(37,38)39)35(33)34(28-16-10-8-11-17-28)29-23-21-26(2)22-24-29;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h8,10-11,13,15-17,20-25,30H,3-7,9,12,14,18-19H2,1-2H3,(H,37,38,39);1-9H,(H,14,15)