benzotriazol-1-ium-1-ylidenemethanediamine; 4-methylbenzenesulfonate

Systemtic Name: benzotriazol-1-ium-1-ylidenemethanediamine; 4-methylbenzenesulfonate Openeye Name: benzotriazol-1-ium-1-ylidenemethanediamine; 4-methylbenzenesulfonate CAS Name: 1-benzotriazol-1-iumylidenemethanediamine; 4-methylbenzenesulfonate IUPAC Name: benzotriazol-1-ium-1-ylidenemethanediamine; 4-methylbenzenesulfonate Traditional Name: [amino(benzotriazol-1-ium-1-ylidene)methyl]amine tosylate Formula: C14H15N5O3S MolecularWeight: 333.3656

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C2C(=C1)N=N[N+]2=C(N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C2C(=C1)N=N[N+]2=C(N)N

InChI

InChI=1S/C7H7N5.C7H8O3S/c8-7(9)12-6-4-2-1-3-5(6)10-11-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,(H3,8,9);2-5H,1H3,(H,8,9,10)