ethyl (4Z,6E)-5-methyl-1-(phenylmethyl)-2,3-dihydroazocin-1-ium-7-carboxylate; methanesulfonate

Systemtic Name: ethyl (4Z,6E)-5-methyl-1-(phenylmethyl)-2,3-dihydroazocin-1-ium-7-carboxylate; methanesulfonate Openeye Name: ethyl (4Z,6E)-1-benzyl-5-methyl-2,3-dihydroazocin-1-ium-7-carboxylate; methanesulfonate CAS Name: methanesulfonate; (4Z,6E)-5-methyl-1-(phenylmethyl)-2,3-dihydroazocin-1-ium-7-carboxylic acid ethyl ester IUPAC Name: ethyl (4Z,6E)-1-benzyl-5-methyl-2,3-dihydroazocin-1-ium-7-carboxylate; methanesulfonate Traditional Name: (4Z,6E)-1-benzyl-5-methyl-2,3-dihydroazocin-1-ium-7-carboxylic acid ethyl ester mesylate Formula: C19H25NO5S MolecularWeight: 379.4705

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CCC[N+](=C1)CC2=CC=CC=C2)C.CS(=O)(=O)[O-]

Isomeric SMILES

CCOC(=O)/C/1=C/C(=C\CC[N+](=C1)CC2=CC=CC=C2)/C.CS(=O)(=O)[O-]

InChI

InChI=1S/C18H22NO2.CH4O3S/c1-3-21-18(20)17-12-15(2)8-7-11-19(14-17)13-16-9-5-4-6-10-16;1-5(2,3)4/h4-6,8-10,12,14H,3,7,11,13H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1/b15-8-,17-12+,19-14?;