4-methylbenzenesulfonate; 1-[(1-methylpyrrolidin-1-ium-1-yl)methyl]benzotriazole

Systemtic Name: 4-methylbenzenesulfonate; 1-[(1-methylpyrrolidin-1-ium-1-yl)methyl]benzotriazole Openeye Name: 4-methylbenzenesulfonate; 1-[(1-methylpyrrolidin-1-ium-1-yl)methyl]benzotriazole CAS Name: 4-methylbenzenesulfonate; 1-[(1-methyl-1-pyrrolidin-1-iumyl)methyl]benzotriazole IUPAC Name: 4-methylbenzenesulfonate; 1-[(1-methylpyrrolidin-1-ium-1-yl)methyl]benzotriazole Traditional Name: 1-[(1-methylpyrrolidin-1-ium-1-yl)methyl]benzotriazole tosylate Formula: C19H24N4O3S MolecularWeight: 388.48386

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(CCCC1)CN2C3=CC=CC=C3N=N2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(CCCC1)CN2C3=CC=CC=C3N=N2

InChI

InChI=1S/C12H17N4.C7H8O3S/c1-16(8-4-5-9-16)10-15-12-7-3-2-6-11(12)13-14-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,6-7H,4-5,8-10H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1