N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-methyl-N-[[4-(methylthio)phenyl]methyl]-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-methyl-N-[4-(methylthio)benzyl]-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]acetamide Formula: C24H28N5O3S+ MolecularWeight: 466.57582

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=C(C=C1)SC)C(=O)C[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CN(CC1=CC=C(C=C1)SC)C(=O)C[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C24H27N5O3S/c1-26(16-18-3-5-19(33-2)6-4-18)24(30)17-27-11-13-28(14-12-27)22-7-8-23(29(31)32)21-15-25-10-9-20(21)22/h3-10,15H,11-14,16-17H2,1-2H3/p+1