3-phenylmethoxypyridin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 3-phenylmethoxypyridin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate Openeye Name: 3-benzyloxypyridin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate CAS Name: 3-phenylmethoxy-1-pyridin-1-iumamine; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 3-phenylmethoxypyridin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate Traditional Name: (3-benzoxypyridin-1-ium-1-yl)amine; 2,4,6-trimethylbesylate Formula: C21H24N2O4S MolecularWeight: 400.49126

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.C1=CC=C(C=C1)COC2=C[N+](=CC=C2)N

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.C1=CC=C(C=C1)COC2=C[N+](=CC=C2)N

InChI

InChI=1S/C12H13N2O.C9H12O3S/c13-14-8-4-7-12(9-14)15-10-11-5-2-1-3-6-11;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h1-9H,10,13H2;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1