2-(hexadecoxymethyl)pentyl 6-(3,5-dimethylpyridin-1-ium-1-yl)hexanoate bromide

Systemtic Name: 2-(hexadecoxymethyl)pentyl 6-(3,5-dimethylpyridin-1-ium-1-yl)hexanoate bromide Openeye Name: 2-(hexadecoxymethyl)pentyl 6-(3,5-dimethylpyridin-1-ium-1-yl)hexanoate bromide CAS Name: 6-(3,5-dimethyl-1-pyridin-1-iumyl)hexanoic acid 2-(hexadecoxymethyl)pentyl ester bromide IUPAC Name: 2-(hexadecoxymethyl)pentyl 6-(3,5-dimethylpyridin-1-ium-1-yl)hexanoate bromide Traditional Name: 6-(3,5-dimethylpyridin-1-ium-1-yl)hexanoic acid 2-(cetyloxymethyl)pentyl ester bromide Formula: C35H64BrNO3 MolecularWeight: 626.79156

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCC(CCC)COC(=O)CCCCC[N+]1=CC(=CC(=C1)C)C.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(CCC)COC(=O)CCCCC[N+]1=CC(=CC(=C1)C)C.[Br-]

InChI

InChI=1S/C35H64NO3.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22-26-38-30-34(23-6-2)31-39-35(37)24-20-19-21-25-36-28-32(3)27-33(4)29-36;/h27-29,34H,5-26,30-31H2,1-4H3;1H/q+1;/p-1