4-[2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethoxy]-3-methoxy-benzenecarbonitrile

Systemtic Name: 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethoxy]-3-methoxy-benzenecarbonitrile Openeye Name: 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxo-ethoxy]-3-methoxy-benzonitrile CAS Name: 4-[2-[4-[(4-chlorophenyl)methyl]-1-piperazin-4-iumyl]-2-oxoethoxy]-3-methoxybenzonitrile IUPAC Name: 4-[2-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile Traditional Name: 4-[2-[4-(4-chlorobenzyl)piperazin-4-ium-1-yl]-2-keto-ethoxy]-3-methoxy-benzonitrile Formula: C21H23ClN3O3+ MolecularWeight: 400.87862

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22ClN3O3/c1-27-20-12-17(13-23)4-7-19(20)28-15-21(26)25-10-8-24(9-11-25)14-16-2-5-18(22)6-3-16/h2-7,12H,8-11,14-15H2,1H3/p+1