4-methylbenzenesulfonate; N'-(3-phenylbenzotriazol-3-ium-1-yl)methanimidamide

Systemtic Name: 4-methylbenzenesulfonate; N'-(3-phenylbenzotriazol-3-ium-1-yl)methanimidamide Openeye Name: 4-methylbenzenesulfonate; N'-(3-phenylbenzotriazol-3-ium-1-yl)formamidine CAS Name: 4-methylbenzenesulfonate; N'-(3-phenyl-1-benzotriazol-3-iumyl)methanimidamide IUPAC Name: 4-methylbenzenesulfonate; N'-(3-phenylbenzotriazol-3-ium-1-yl)methanimidamide Traditional Name: N'-(3-phenylbenzotriazol-3-ium-1-yl)formamidine tosylate Formula: C20H19N5O3S MolecularWeight: 409.46156

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)[N+]2=NN(C3=CC=CC=C32)N=CN

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)[N+]2=NN(C3=CC=CC=C32)/N=C/N

InChI

InChI=1S/C13H12N5.C7H8O3S/c14-10-15-18-13-9-5-4-8-12(13)17(16-18)11-6-2-1-3-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-10H,(H2,14,15,16);2-5H,1H3,(H,8,9,10)/q+1;/p-1