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

Systemtic Name: 4-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethoxy]-3-methoxy-benzenecarbonitrile Openeye Name: 4-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxo-ethoxy]-3-methoxy-benzonitrile CAS Name: 4-[2-[4-[(3-chlorophenyl)methyl]-1-piperazin-4-iumyl]-2-oxoethoxy]-3-methoxybenzonitrile IUPAC Name: 4-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile Traditional Name: 4-[2-[4-(3-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(=CC=C3)Cl

Isomeric SMILES

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

InChI

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