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

Systemtic Name: 3-[3-[(5-bromanyl-1-propyl-pyridin-1-ium-3-yl)carbonylamino]propanoyl-phenyl-amino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate Openeye Name: 3-[N-[3-[(5-bromo-1-propyl-pyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate CAS Name: 1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid 3-(N-[3-[[(5-bromo-1-propyl-3-pyridin-1-iumyl)-oxomethyl]amino]-1-oxopropyl]anilino)propyl ester IUPAC Name: 3-[N-[3-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate Traditional Name: 1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid 3-[N-[3-[(5-bromo-1-propyl-pyridin-1-ium-3-carbonyl)amino]propanoyl]anilino]propyl ester Formula: C31H36BrN4O4+ MolecularWeight: 608.54594

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H35BrN4O4/c1-2-17-35-21-24(20-25(32)22-35)30(38)34-16-14-28(37)36(26-10-4-3-5-11-26)18-8-19-40-31(39)29-27-12-7-6-9-23(27)13-15-33-29/h3-7,9-12,20-22,29,33H,2,8,13-19H2,1H3/p+1