2-(hexadecoxymethyl)pentyl 4-[4-(dimethylamino)pyridin-1-ium-1-yl]butanoate bromide

Systemtic Name: 2-(hexadecoxymethyl)pentyl 4-[4-(dimethylamino)pyridin-1-ium-1-yl]butanoate bromide Openeye Name: 2-(hexadecoxymethyl)pentyl 4-[4-(dimethylamino)pyridin-1-ium-1-yl]butanoate bromide CAS Name: 4-[4-(dimethylamino)-1-pyridin-1-iumyl]butanoic acid 2-(hexadecoxymethyl)pentyl ester bromide IUPAC Name: 2-(hexadecoxymethyl)pentyl 4-[4-(dimethylamino)pyridin-1-ium-1-yl]butanoate bromide Traditional Name: 4-[4-(dimethylamino)pyridin-1-ium-1-yl]butyric acid 2-(cetyloxymethyl)pentyl ester bromide Formula: C33H61BrN2O3 MolecularWeight: 613.75304

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C33H61N2O3.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-28-37-29-31(21-6-2)30-38-33(36)22-20-25-35-26-23-32(24-27-35)34(3)4;/h23-24,26-27,31H,5-22,25,28-30H2,1-4H3;1H/q+1;/p-1