(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)propanamide

Systemtic Name: (2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)propanamide Openeye Name: (2S)-N-(2-isopropylphenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]-N-(2-propan-2-ylphenyl)propanamide IUPAC Name: (2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)propanamide Traditional Name: (2S)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]-N-o-cumenyl-propionamide Formula: C25H30N5O3+ MolecularWeight: 448.5374

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1NC(=O)C(C)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=CC=C1C(C)C)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C25H29N5O3/c1-17(2)19-6-4-5-7-22(19)27-25(31)18(3)28-12-14-29(15-13-28)23-8-9-24(30(32)33)21-16-26-11-10-20(21)23/h4-11,16-18H,12-15H2,1-3H3,(H,27,31)/p+1/t18-/m0/s1