1-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)-4-(pyridin-3-ylmethyl)piperazin-4-ium

Systemtic Name: 1-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)-4-(pyridin-3-ylmethyl)piperazin-4-ium Openeye Name: 1-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)-4-(3-pyridylmethyl)piperazin-4-ium CAS Name: 1-[2-nitro-4-(1-pyrrolidinylsulfonyl)phenyl]-4-(3-pyridinylmethyl)piperazin-4-ium IUPAC Name: 1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-(pyridin-3-ylmethyl)piperazin-4-ium Traditional Name: 1-(2-nitro-4-pyrrolidinosulfonyl-phenyl)-4-(3-pyridylmethyl)piperazin-4-ium Formula: C20H26N5O4S+ MolecularWeight: 432.51654

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N5O4S/c26-25(27)20-14-18(30(28,29)24-8-1-2-9-24)5-6-19(20)23-12-10-22(11-13-23)16-17-4-3-7-21-15-17/h3-7,14-15H,1-2,8-13,16H2/p+1