4-methylbenzenesulfonate; 4-(phenylmethyl)isoquinolin-2-ium-2,3-diamine

Systemtic Name: 4-methylbenzenesulfonate; 4-(phenylmethyl)isoquinolin-2-ium-2,3-diamine Openeye Name: 4-benzylisoquinolin-2-ium-2,3-diamine; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 4-(phenylmethyl)isoquinolin-2-ium-2,3-diamine IUPAC Name: 4-benzylisoquinolin-2-ium-2,3-diamine; 4-methylbenzenesulfonate Traditional Name: (2-amino-4-benzyl-isoquinolin-2-ium-3-yl)amine tosylate Formula: C23H23N3O3S MolecularWeight: 421.51202

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)CC2=C([N+](=CC3=CC=CC=C32)N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)CC2=C([N+](=CC3=CC=CC=C32)N)N

InChI

InChI=1S/C16H15N3.C7H8O3S/c17-16-15(10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)11-19(16)18;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,11,17H,10,18H2;2-5H,1H3,(H,8,9,10)