[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]methyl 11-pyridin-1-ium-1-ylundecanoate bromide

Systemtic Name: [5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]methyl 11-pyridin-1-ium-1-ylundecanoate bromide Openeye Name: [5-(3,4,5-trimethoxyphenyl)tetrahydrofuran-2-yl]methyl 11-pyridin-1-ium-1-ylundecanoate bromide CAS Name: 11-(1-pyridin-1-iumyl)undecanoic acid [5-(3,4,5-trimethoxyphenyl)-2-oxolanyl]methyl ester bromide IUPAC Name: [5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]methyl 11-pyridin-1-ium-1-ylundecanoate bromide Traditional Name: 11-pyridin-1-ium-1-ylundecanoic acid [5-(3,4,5-trimethoxyphenyl)tetrahydrofuran-2-yl]methyl ester bromide Formula: C30H44BrNO6 MolecularWeight: 594.57746

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C2CCC(O2)COC(=O)CCCCCCCCCC[N+]3=CC=CC=C3.[Br-]

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C2CCC(O2)COC(=O)CCCCCCCCCC[N+]3=CC=CC=C3.[Br-]

InChI

InChI=1S/C30H44NO6.BrH/c1-33-27-21-24(22-28(34-2)30(27)35-3)26-17-16-25(37-26)23-36-29(32)15-11-8-6-4-5-7-9-12-18-31-19-13-10-14-20-31;/h10,13-14,19-22,25-26H,4-9,11-12,15-18,23H2,1-3H3;1H/q+1;/p-1