2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[[2-(hydroxymethyl)-1-benzimidazolyl]methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[(2-methylolbenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C20H22N5O3S+ MolecularWeight: 412.48538

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C3=CC=CC=C3N=C2CO)S(=O)(=O)C4=CC=CC=C4C#N

Isomeric SMILES

C1CN(CC[NH+]1CN2C3=CC=CC=C3N=C2CO)S(=O)(=O)C4=CC=CC=C4C#N

InChI

InChI=1S/C20H21N5O3S/c21-13-16-5-1-4-8-19(16)29(27,28)24-11-9-23(10-12-24)15-25-18-7-3-2-6-17(18)22-20(25)14-26/h1-8,26H,9-12,14-15H2/p+1