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

Systemtic Name: 2-[2-methoxy-4-[(E)-3-oxidanylidene-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-1-enyl]phenoxy]ethanenitrile Openeye Name: 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(3-thienylmethyl)piperazin-4-ium-1-yl]prop-1-enyl]phenoxy]acetonitrile CAS Name: 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]prop-1-enyl]phenoxy]acetonitrile IUPAC Name: 2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-1-enyl]phenoxy]acetonitrile Traditional Name: 2-[4-[(E)-3-keto-3-[4-(3-thenyl)piperazin-4-ium-1-yl]prop-1-enyl]-2-methoxy-phenoxy]acetonitrile Formula: C21H24N3O3S+ MolecularWeight: 398.49856

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O3S/c1-26-20-14-17(2-4-19(20)27-12-7-22)3-5-21(25)24-10-8-23(9-11-24)15-18-6-13-28-16-18/h2-6,13-14,16H,8-12,15H2,1H3/p+1/b5-3+