[(3S)-1-ethylpiperidin-1-ium-3-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [(3S)-1-ethylpiperidin-1-ium-3-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [(3S)-1-ethylpiperidin-1-ium-3-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [(3S)-1-ethyl-3-piperidin-1-iumyl] ester IUPAC Name: [(3S)-1-ethylpiperidin-1-ium-3-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [(3S)-1-ethylpiperidin-1-ium-3-yl] ester Formula: C23H29N2O4S+ MolecularWeight: 429.55236

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCCC(C1)OC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3

Isomeric SMILES

CC[NH+]1CCC[C@@H](C1)OC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C23H28N2O4S/c1-2-24-14-5-8-21(17-24)29-23(26)19-9-11-22(12-10-19)30(27,28)25-15-13-18-6-3-4-7-20(18)16-25/h3-4,6-7,9-12,21H,2,5,8,13-17H2,1H3/p+1/t21-/m0/s1