(1R,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-3,4-dimethyl-cyclohex-3-ene-1-carboxylate

Systemtic Name: (1R,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-3,4-dimethyl-cyclohex-3-ene-1-carboxylate Openeye Name: (1R,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-3,4-dimethyl-cyclohex-3-ene-1-carboxylate CAS Name: (1R,6S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-3,4-dimethyl-1-cyclohex-3-enecarboxylate IUPAC Name: (1R,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate Traditional Name: (1R,6S)-3,4-dimethyl-6-(4-piperonylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate Formula: C22H28N2O5 MolecularWeight: 400.46812

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(CC(C(C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C(=O)[O-])C

Isomeric SMILES

CC1=C(C[C@H]([C@H](C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C(=O)[O-])C

InChI

InChI=1S/C22H28N2O5/c1-14-9-17(18(22(26)27)10-15(14)2)21(25)24-7-5-23(6-8-24)12-16-3-4-19-20(11-16)29-13-28-19/h3-4,11,17-18H,5-10,12-13H2,1-2H3,(H,26,27)/t17-,18+/m0/s1