[[5-bromanyl-2-(pyridin-4-ylamino)-3,4-dihydro-1H-isoquinolin-8-yl]-dimethyl-azaniumyl]methanoate

Systemtic Name: [[5-bromanyl-2-(pyridin-4-ylamino)-3,4-dihydro-1H-isoquinolin-8-yl]-dimethyl-azaniumyl]methanoate Openeye Name: [[5-bromo-2-(4-pyridylamino)-3,4-dihydro-1H-isoquinolin-8-yl]-dimethyl-ammonio]formate CAS Name: [[5-bromo-2-(pyridin-4-ylamino)-3,4-dihydro-1H-isoquinolin-8-yl]-dimethylammonio]formate IUPAC Name: [[5-bromo-2-(pyridin-4-ylamino)-3,4-dihydro-1H-isoquinolin-8-yl]-dimethylazaniumyl]formate Traditional Name: [[5-bromo-2-(4-pyridylamino)-3,4-dihydro-1H-isoquinolin-8-yl]-dimethyl-ammonio]formate Formula: C17H19BrN4O2 MolecularWeight: 391.26236

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C1=C2CN(CCC2=C(C=C1)Br)NC3=CC=NC=C3)C(=O)[O-]

Isomeric SMILES

C[N+](C)(C1=C2CN(CCC2=C(C=C1)Br)NC3=CC=NC=C3)C(=O)[O-]

InChI

InChI=1S/C17H19BrN4O2/c1-22(2,17(23)24)16-4-3-15(18)13-7-10-21(11-14(13)16)20-12-5-8-19-9-6-12/h3-6,8-9H,7,10-11H2,1-2H3,(H-,19,20,23,24)