1-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)-4-(phenylmethyl)piperazin-4-ium

Systemtic Name: 1-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)-4-(phenylmethyl)piperazin-4-ium Openeye Name: 1-benzyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)piperazin-1-ium CAS Name: 1-[2-nitro-4-(1-pyrrolidinylsulfonyl)phenyl]-4-(phenylmethyl)piperazin-4-ium IUPAC Name: 1-benzyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-ium Traditional Name: 1-benzyl-4-(2-nitro-4-pyrrolidinosulfonyl-phenyl)piperazin-1-ium Formula: C21H27N4O4S+ MolecularWeight: 431.52848

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O4S/c26-25(27)21-16-19(30(28,29)24-10-4-5-11-24)8-9-20(21)23-14-12-22(13-15-23)17-18-6-2-1-3-7-18/h1-3,6-9,16H,4-5,10-15,17H2/p+1