2-[[3-nitro-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfanyl-phenyl]methylidene]propanedinitrile

Systemtic Name: 2-[[3-nitro-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfanyl-phenyl]methylidene]propanedinitrile Openeye Name: 2-[[4-(4-benzylpiperazin-4-ium-1-yl)sulfanyl-3-nitro-phenyl]methylene]propanedinitrile CAS Name: 2-[[3-nitro-4-[[4-(phenylmethyl)-1-piperazin-4-iumyl]thio]phenyl]methylidene]propanedinitrile IUPAC Name: 2-[[4-(4-benzylpiperazin-4-ium-1-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile Traditional Name: 2-[4-[(4-benzylpiperazin-4-ium-1-yl)thio]-3-nitro-benzylidene]malononitrile Formula: C21H20N5O2S+ MolecularWeight: 406.4808

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)SC3=C(C=C(C=C3)C=C(C#N)C#N)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)SC3=C(C=C(C=C3)C=C(C#N)C#N)[N+](=O)[O-]

InChI

InChI=1S/C21H19N5O2S/c22-14-19(15-23)12-18-6-7-21(20(13-18)26(27)28)29-25-10-8-24(9-11-25)16-17-4-2-1-3-5-17/h1-7,12-13H,8-11,16H2/p+1