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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=CC(=CC(=C1)Br)C(=O)N(CCC(=O)NCCOC(=O)N2CCC3=CC=CC=C3C2)C4=CC=CC=C4

Isomeric SMILES

CCC[N+]1=CC(=CC(=C1)Br)C(=O)N(CCC(=O)NCCOC(=O)N2CCC3=CC=CC=C3C2)C4=CC=CC=C4

InChI

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