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

Systemtic Name: (4-bromophenyl) 4-[bis(azanyl)methylideneamino]benzoate; 4-methylbenzenesulfonic acid Openeye Name: (4-bromophenyl) 4-guanidinobenzoate; 4-methylbenzenesulfonic acid CAS Name: 4-(diaminomethylideneamino)benzoic acid (4-bromophenyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: (4-bromophenyl) 4-(diaminomethylideneamino)benzoate; 4-methylbenzenesulfonic acid Traditional Name: 4-guanidinobenzoic acid (4-bromophenyl) ester; tosylic acid Formula: C21H20BrN3O5S MolecularWeight: 506.3696

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)Br)N=C(N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)Br)N=C(N)N

InChI

InChI=1S/C14H12BrN3O2.C7H8O3S/c15-10-3-7-12(8-4-10)20-13(19)9-1-5-11(6-2-9)18-14(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H,(H4,16,17,18);2-5H,1H3,(H,8,9,10)