(4-cyanophenyl) 4-[bis(azanyl)methylideneamino]benzoate; 4-methylbenzenesulfonic acid

Systemtic Name: (4-cyanophenyl) 4-[bis(azanyl)methylideneamino]benzoate; 4-methylbenzenesulfonic acid Openeye Name: (4-cyanophenyl) 4-guanidinobenzoate; 4-methylbenzenesulfonic acid CAS Name: 4-(diaminomethylideneamino)benzoic acid (4-cyanophenyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: (4-cyanophenyl) 4-(diaminomethylideneamino)benzoate; 4-methylbenzenesulfonic acid Traditional Name: 4-guanidinobenzoic acid (4-cyanophenyl) ester; tosylic acid Formula: C22H20N4O5S MolecularWeight: 452.483

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=CC=C1C#N)OC(=O)C2=CC=C(C=C2)N=C(N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=CC=C1C#N)OC(=O)C2=CC=C(C=C2)N=C(N)N

InChI

InChI=1S/C15H12N4O2.C7H8O3S/c16-9-10-1-7-13(8-2-10)21-14(20)11-3-5-12(6-4-11)19-15(17)18;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H,(H4,17,18,19);2-5H,1H3,(H,8,9,10)