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

Systemtic Name: 2-[3-[(5-bromanyl-1-propyl-pyridin-1-ium-3-yl)carbonyl-phenyl-amino]propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate Openeye Name: 2-[3-(N-(5-bromo-1-propyl-pyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate CAS Name: 1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid 2-[[3-(N-[(5-bromo-1-propyl-3-pyridin-1-iumyl)-oxomethyl]anilino)-1-oxopropyl]amino]ethyl ester IUPAC Name: 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate Traditional Name: 1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid 2-[3-(N-(5-bromo-1-propyl-pyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl ester Formula: C30H34BrN4O4+ MolecularWeight: 594.51936

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H33BrN4O4/c1-2-16-34-20-23(19-24(31)21-34)29(37)35(25-9-4-3-5-10-25)17-13-27(36)32-15-18-39-30(38)28-26-11-7-6-8-22(26)12-14-33-28/h3-11,19-21,28,33H,2,12-18H2,1H3/p+1