8-pyridin-1-ium-1-yloctyl (3R)-3-[4-(2-methylpropyl)phenyl]butanoate iodide

Systemtic Name: 8-pyridin-1-ium-1-yloctyl (3R)-3-[4-(2-methylpropyl)phenyl]butanoate iodide Openeye Name: 8-pyridin-1-ium-1-yloctyl (3R)-3-(4-isobutylphenyl)butanoate iodide CAS Name: (3R)-3-[4-(2-methylpropyl)phenyl]butanoic acid 8-(1-pyridin-1-iumyl)octyl ester iodide IUPAC Name: 8-pyridin-1-ium-1-yloctyl (3R)-3-[4-(2-methylpropyl)phenyl]butanoate iodide Traditional Name: (3R)-3-(4-isobutylphenyl)butyric acid 8-pyridin-1-ium-1-yloctyl ester iodide Formula: C27H40INO2 MolecularWeight: 537.51647

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=CC=C(C=C1)C(C)CC(=O)OCCCCCCCC[N+]2=CC=CC=C2.[I-]

Isomeric SMILES

C[C@H](CC(=O)OCCCCCCCC[N+]1=CC=CC=C1)C2=CC=C(C=C2)CC(C)C.[I-]

InChI

InChI=1S/C27H40NO2.HI/c1-23(2)21-25-13-15-26(16-14-25)24(3)22-27(29)30-20-12-7-5-4-6-9-17-28-18-10-8-11-19-28;/h8,10-11,13-16,18-19,23-24H,4-7,9,12,17,20-22H2,1-3H3;1H/q+1;/p-1/t24-;/m1./s1