2-[3,5-bis(chloranyl)-1-heptyl-pyridin-1-ium-4-yl]ethyl benzoate

Systemtic Name: 2-[3,5-bis(chloranyl)-1-heptyl-pyridin-1-ium-4-yl]ethyl benzoate Openeye Name: 2-(3,5-dichloro-1-heptyl-pyridin-1-ium-4-yl)ethyl benzoate CAS Name: benzoic acid 2-(3,5-dichloro-1-heptyl-4-pyridin-1-iumyl)ethyl ester IUPAC Name: 2-(3,5-dichloro-1-heptylpyridin-1-ium-4-yl)ethyl benzoate Traditional Name: benzoic acid 2-(3,5-dichloro-1-heptyl-pyridin-1-ium-4-yl)ethyl ester Formula: C21H26Cl2NO2+ MolecularWeight: 395.34264

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC[N+]1=CC(=C(C(=C1)Cl)CCOC(=O)C2=CC=CC=C2)Cl

Isomeric SMILES

CCCCCCC[N+]1=CC(=C(C(=C1)Cl)CCOC(=O)C2=CC=CC=C2)Cl

InChI

InChI=1S/C21H26Cl2NO2/c1-2-3-4-5-9-13-24-15-19(22)18(20(23)16-24)12-14-26-21(25)17-10-7-6-8-11-17/h6-8,10-11,15-16H,2-5,9,12-14H2,1H3/q+1