ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[[4-[(3R)-3-methylpiperidin-1-ium-1-yl]-1-piperidyl]sulfonyl]benzoate CAS Name: 4-[[4-[(3R)-3-methyl-1-piperidin-1-iumyl]-1-piperidinyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidino]sulfonylbenzoic acid ethyl ester Formula: C20H31N2O4S+ MolecularWeight: 395.53614

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)[NH+]3CCCC(C3)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)[NH+]3CCC[C@H](C3)C

InChI

InChI=1S/C20H30N2O4S/c1-3-26-20(23)17-6-8-19(9-7-17)27(24,25)22-13-10-18(11-14-22)21-12-4-5-16(2)15-21/h6-9,16,18H,3-5,10-15H2,1-2H3/p+1/t16-/m1/s1