ethyl 4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[[(1S)-1-cyclohex-3-enyl]methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C20H29N2O4S+ MolecularWeight: 393.52026

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3CCC=CC3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)C[C@H]3CCC=CC3

InChI

InChI=1S/C20H28N2O4S/c1-2-26-20(23)18-8-10-19(11-9-18)27(24,25)22-14-12-21(13-15-22)16-17-6-4-3-5-7-17/h3-4,8-11,17H,2,5-7,12-16H2,1H3/p+1/t17-/m1/s1