8-pyridin-1-ium-1-yloctyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

Systemtic Name: 8-pyridin-1-ium-1-yloctyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate Openeye Name: 8-pyridin-1-ium-1-yloctyl (2S)-2-(4-isobutylphenyl)propanoate CAS Name: (2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid 8-(1-pyridin-1-iumyl)octyl ester IUPAC Name: 8-pyridin-1-ium-1-yloctyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate Traditional Name: (2S)-2-(4-isobutylphenyl)propionic acid 8-pyridin-1-ium-1-yloctyl ester Formula: C26H38NO2+ MolecularWeight: 396.58542

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)OCCCCCCCC[N+]2=CC=CC=C2

InChI

InChI=1S/C26H38NO2/c1-22(2)21-24-13-15-25(16-14-24)23(3)26(28)29-20-12-7-5-4-6-9-17-27-18-10-8-11-19-27/h8,10-11,13-16,18-19,22-23H,4-7,9,12,17,20-21H2,1-3H3/q+1/t23-/m0/s1