(2R)-N-(3-bromophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide

Systemtic Name: (2R)-N-(3-bromophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2R)-N-(3-bromophenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2R)-N-(3-bromophenyl)-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2R)-N-(3-bromophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2R)-N-(3-bromophenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propionamide Formula: C22H23BrN5O3+ MolecularWeight: 485.35372

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC(=CC=C1)Br)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC1=CC(=CC=C1)Br)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H22BrN5O3/c1-15(22(29)25-17-4-2-3-16(23)13-17)26-9-11-27(12-10-26)20-5-6-21(28(30)31)19-14-24-8-7-18(19)20/h2-8,13-15H,9-12H2,1H3,(H,25,29)/p+1/t15-/m1/s1