3-chloranylpyridin-1-ium-1-amine; (3,5-dimethylphenyl)methanesulfonate

Systemtic Name: 3-chloranylpyridin-1-ium-1-amine; (3,5-dimethylphenyl)methanesulfonate Openeye Name: 3-chloropyridin-1-ium-1-amine; (3,5-dimethylphenyl)methanesulfonate CAS Name: 3-chloro-1-pyridin-1-iumamine; (3,5-dimethylphenyl)methanesulfonate IUPAC Name: 3-chloropyridin-1-ium-1-amine; (3,5-dimethylphenyl)methanesulfonate Traditional Name: (3-chloropyridin-1-ium-1-yl)amine; (3,5-dimethylphenyl)methanesulfonate Formula: C14H17ClN2O3S MolecularWeight: 328.81438

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)CS(=O)(=O)[O-])C.C1=CC(=C[N+](=C1)N)Cl

Isomeric SMILES

CC1=CC(=CC(=C1)CS(=O)(=O)[O-])C.C1=CC(=C[N+](=C1)N)Cl

InChI

InChI=1S/C9H12O3S.C5H6ClN2/c1-7-3-8(2)5-9(4-7)6-13(10,11)12;6-5-2-1-3-8(7)4-5/h3-5H,6H2,1-2H3,(H,10,11,12);1-4H,7H2/q;+1/p-1