1-(4-methylsulfonyl-2-nitro-phenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium

Systemtic Name: 1-(4-methylsulfonyl-2-nitro-phenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium Openeye Name: 1-[(4-isopropylphenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium CAS Name: 1-(4-methylsulfonyl-2-nitrophenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium IUPAC Name: 1-(4-methylsulfonyl-2-nitrophenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium Traditional Name: 1-(4-isopropylbenzyl)-4-(4-mesyl-2-nitro-phenyl)piperazin-1-ium Formula: C21H28N3O4S+ MolecularWeight: 418.52972

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O4S/c1-16(2)18-6-4-17(5-7-18)15-22-10-12-23(13-11-22)20-9-8-19(29(3,27)28)14-21(20)24(25)26/h4-9,14,16H,10-13,15H2,1-3H3/p+1