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

Systemtic Name: (2S)-N-(4-ethylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(4-ethylphenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(4-ethylphenyl)-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(4-ethylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(4-ethylphenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]propionamide Formula: C24H28N5O3+ MolecularWeight: 434.51082

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)NC(=O)C(C)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)NC(=O)[C@H](C)[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C24H27N5O3/c1-3-18-4-6-19(7-5-18)26-24(30)17(2)27-12-14-28(15-13-27)22-8-9-23(29(31)32)21-16-25-11-10-20(21)22/h4-11,16-17H,3,12-15H2,1-2H3,(H,26,30)/p+1/t17-/m0/s1