(1S,6R)-3,4-dimethyl-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-cyclohex-3-ene-1-carboxylate

Systemtic Name: (1S,6R)-3,4-dimethyl-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-cyclohex-3-ene-1-carboxylate Openeye Name: (1S,6R)-6-(4-benzylpiperazin-4-ium-1-carbonyl)-3,4-dimethyl-cyclohex-3-ene-1-carboxylate CAS Name: (1S,6R)-3,4-dimethyl-6-[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]-1-cyclohex-3-enecarboxylate IUPAC Name: (1S,6R)-6-(4-benzylpiperazin-4-ium-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylate Traditional Name: (1S,6R)-6-(4-benzylpiperazin-4-ium-1-carbonyl)-3,4-dimethyl-cyclohex-3-ene-1-carboxylate Formula: C21H28N2O3 MolecularWeight: 356.45862

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(CC(C(C1)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)C(=O)[O-])C

Isomeric SMILES

CC1=C(C[C@@H]([C@@H](C1)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)C(=O)[O-])C

InChI

InChI=1S/C21H28N2O3/c1-15-12-18(19(21(25)26)13-16(15)2)20(24)23-10-8-22(9-11-23)14-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3,(H,25,26)/t18-,19+/m1/s1