1-[2-[(5-bromanyl-1-propyl-pyridin-1-ium-3-yl)carbonyl-phenyl-amino]ethoxycarbonylamino]propan-2-yl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate

Systemtic Name: 1-[2-[(5-bromanyl-1-propyl-pyridin-1-ium-3-yl)carbonyl-phenyl-amino]ethoxycarbonylamino]propan-2-yl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate Openeye Name: [2-[2-(N-(5-bromo-1-propyl-pyridin-1-ium-3-carbonyl)anilino)ethoxycarbonylamino]-1-methyl-ethyl] 1,2,3,4-tetrahydroisoquinoline-1-carboxylate CAS Name: 1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid 1-[[2-(N-[(5-bromo-1-propyl-3-pyridin-1-iumyl)-oxomethyl]anilino)ethoxy-oxomethyl]amino]propan-2-yl ester IUPAC Name: 1-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxycarbonylamino]propan-2-yl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate Traditional Name: 1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid [2-[2-(N-(5-bromo-1-propyl-pyridin-1-ium-3-carbonyl)anilino)ethoxycarbonylamino]-1-methyl-ethyl] ester Formula: C31H36BrN4O5+ MolecularWeight: 624.54534

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=CC(=CC(=C1)Br)C(=O)N(CCOC(=O)NCC(C)OC(=O)C2C3=CC=CC=C3CCN2)C4=CC=CC=C4

Isomeric SMILES

CCC[N+]1=CC(=CC(=C1)Br)C(=O)N(CCOC(=O)NCC(C)OC(=O)C2C3=CC=CC=C3CCN2)C4=CC=CC=C4

InChI

InChI=1S/C31H35BrN4O5/c1-3-15-35-20-24(18-25(32)21-35)29(37)36(26-10-5-4-6-11-26)16-17-40-31(39)34-19-22(2)41-30(38)28-27-12-8-7-9-23(27)13-14-33-28/h4-12,18,20-22,28,33H,3,13-17,19H2,1-2H3/p+1