[(3S)-1-methylpiperidin-1-ium-3-yl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [(3S)-1-methylpiperidin-1-ium-3-yl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [(3S)-1-methylpiperidin-1-ium-3-yl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [(3S)-1-methyl-3-piperidin-1-iumyl] ester IUPAC Name: [(3S)-1-methylpiperidin-1-ium-3-yl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [(3S)-1-methylpiperidin-1-ium-3-yl] ester Formula: C19H29N2O4S+ MolecularWeight: 381.50956

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCC(C1)OC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

C[NH+]1CCC[C@@H](C1)OC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C19H28N2O4S/c1-20-11-7-9-17(15-20)25-19(22)16-8-6-10-18(14-16)26(23,24)21-12-4-2-3-5-13-21/h6,8,10,14,17H,2-5,7,9,11-13,15H2,1H3/p+1/t17-/m0/s1