2-[2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]sulfanylbenzenecarbonitrile

Systemtic Name: 2-[2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]sulfanylbenzenecarbonitrile Openeye Name: 2-[2-[4-(4-pyridylmethyl)piperazin-4-ium-1-carbonyl]phenyl]sulfanylbenzonitrile CAS Name: 2-[[2-[oxo-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]methyl]phenyl]thio]benzonitrile IUPAC Name: 2-[2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]sulfanylbenzonitrile Traditional Name: 2-[[2-[4-(4-pyridylmethyl)piperazin-4-ium-1-carbonyl]phenyl]thio]benzonitrile Formula: C24H23N4OS+ MolecularWeight: 415.53062

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=O)C3=CC=CC=C3SC4=CC=CC=C4C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=O)C3=CC=CC=C3SC4=CC=CC=C4C#N

InChI

InChI=1S/C24H22N4OS/c25-17-20-5-1-3-7-22(20)30-23-8-4-2-6-21(23)24(29)28-15-13-27(14-16-28)18-19-9-11-26-12-10-19/h1-12H,13-16,18H2/p+1