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

Systemtic Name: 2-[3-[(2-bromanyl-1-propyl-pyridin-1-ium-4-yl)carbonyl-phenyl-amino]propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate nitrate Openeye Name: 2-[3-(N-(2-bromo-1-propyl-pyridin-1-ium-4-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate nitrate CAS Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid 2-[[3-(N-[(2-bromo-1-propyl-4-pyridin-1-iumyl)-oxomethyl]anilino)-1-oxopropyl]amino]ethyl ester nitrate IUPAC Name: 2-[3-(N-(2-bromo-1-propylpyridin-1-ium-4-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate nitrate Traditional Name: 3,4-dihydro-1H-isoquinoline-2-carboxylic acid 2-[3-(N-(2-bromo-1-propyl-pyridin-1-ium-4-carbonyl)anilino)propanoylamino]ethyl ester nitrate Formula: C30H34BrN5O7 MolecularWeight: 656.52426

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H33BrN4O4.NO3/c1-2-16-33-17-13-24(21-27(33)31)29(37)35(26-10-4-3-5-11-26)19-14-28(36)32-15-20-39-30(38)34-18-12-23-8-6-7-9-25(23)22-34;2-1(3)4/h3-11,13,17,21H,2,12,14-16,18-20,22H2,1H3;/q;-1/p+1