5-nitro-2-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile

Systemtic Name: 5-nitro-2-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile Openeye Name: 5-nitro-2-[4-[(5-phenyl-2-thienyl)methyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile CAS Name: 5-nitro-2-[4-[(5-phenyl-2-thiophenyl)methyl]-1-piperazin-4-iumyl]-3-pyridinecarbonitrile IUPAC Name: 5-nitro-2-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile Traditional Name: 5-nitro-2-[4-[(5-phenyl-2-thienyl)methyl]piperazin-4-ium-1-yl]nicotinonitrile Formula: C21H20N5O2S+ MolecularWeight: 406.4808

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(S2)C3=CC=CC=C3)C4=NC=C(C=C4C#N)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(S2)C3=CC=CC=C3)C4=NC=C(C=C4C#N)[N+](=O)[O-]

InChI

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