2-[2-methoxy-4-[(E)-3-oxidanylidene-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-1-enyl]phenoxy]ethanenitrile

Systemtic Name: 2-[2-methoxy-4-[(E)-3-oxidanylidene-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-1-enyl]phenoxy]ethanenitrile Openeye Name: 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]prop-1-enyl]phenoxy]acetonitrile CAS Name: 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]prop-1-enyl]phenoxy]acetonitrile IUPAC Name: 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-1-enyl]phenoxy]acetonitrile Traditional Name: 2-[4-[(E)-3-keto-3-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]prop-1-enyl]-2-methoxy-phenoxy]acetonitrile Formula: C22H25N4O3+ MolecularWeight: 393.4589

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=CC(=O)N2CC[NH+](CC2)CC3=CC=NC=C3)OCC#N

Isomeric SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)N2CC[NH+](CC2)CC3=CC=NC=C3)OCC#N

InChI

InChI=1S/C22H24N4O3/c1-28-21-16-18(2-4-20(21)29-15-8-23)3-5-22(27)26-13-11-25(12-14-26)17-19-6-9-24-10-7-19/h2-7,9-10,16H,11-15,17H2,1H3/p+1/b5-3+