2-[4-aminocarbonyl-5-ethyl-6-(phenylsulfamoyl)-1-propyl-pyridin-1-ium-3-yl]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

Systemtic Name: 2-[4-aminocarbonyl-5-ethyl-6-(phenylsulfamoyl)-1-propyl-pyridin-1-ium-3-yl]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate Openeye Name: 2-[4-carbamoyl-5-ethyl-6-(phenylsulfamoyl)-1-propyl-pyridin-1-ium-3-yl]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate CAS Name: 1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid 2-[4-carbamoyl-5-ethyl-6-(phenylsulfamoyl)-1-propyl-3-pyridin-1-iumyl]ethyl ester IUPAC Name: 2-[4-carbamoyl-5-ethyl-6-(phenylsulfamoyl)-1-propylpyridin-1-ium-3-yl]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate Traditional Name: 1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid 2-[4-carbamoyl-5-ethyl-6-(phenylsulfamoyl)-1-propyl-pyridin-1-ium-3-yl]ethyl ester Formula: C29H35N4O5S+ MolecularWeight: 551.677

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=C(C(=C(C(=C1)CCOC(=O)C2C3=CC=CC=C3CCN2)C(=O)N)CC)S(=O)(=O)NC4=CC=CC=C4

Isomeric SMILES

CCC[N+]1=C(C(=C(C(=C1)CCOC(=O)C2C3=CC=CC=C3CCN2)C(=O)N)CC)S(=O)(=O)NC4=CC=CC=C4

InChI

InChI=1S/C29H34N4O5S/c1-3-17-33-19-21(15-18-38-29(35)26-24-13-9-8-10-20(24)14-16-31-26)25(27(30)34)23(4-2)28(33)39(36,37)32-22-11-6-5-7-12-22/h5-13,19,26,31-32H,3-4,14-18H2,1-2H3,(H-,30,34)/p+1