N-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)-1-(phenylmethyl)piperidin-1-ium-4-amine

Systemtic Name: N-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)-1-(phenylmethyl)piperidin-1-ium-4-amine Openeye Name: 1-benzyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonyl-phenyl)piperidin-1-ium-4-amine CAS Name: N-[2-nitro-4-(1-pyrrolidinylsulfonyl)phenyl]-1-(phenylmethyl)-4-piperidin-1-iumamine IUPAC Name: 1-benzyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-1-ium-4-amine Traditional Name: (1-benzylpiperidin-1-ium-4-yl)-(2-nitro-4-pyrrolidinosulfonyl-phenyl)amine Formula: C22H29N4O4S+ MolecularWeight: 445.55506

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)NC3CC[NH+](CC3)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)NC3CC[NH+](CC3)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H28N4O4S/c27-26(28)22-16-20(31(29,30)25-12-4-5-13-25)8-9-21(22)23-19-10-14-24(15-11-19)17-18-6-2-1-3-7-18/h1-3,6-9,16,19,23H,4-5,10-15,17H2/p+1