1-{[(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl}-1-methylpiperidin-1-ium iodide

• ChemBase ID: 203322
• Molecular Formular: C21H34INO3
• Molecular Mass: 475.40403
• Monoisotopic Mass: 475.15834195
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)C[N+]3(C)CCCCC3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C.[I-]
• Canonical SMILES: O=C1O[C@@]23[C@H](C1C[N+]1(C)CCCCC1)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C.[I-]
• InChI: InChI=1S/C21H34NO3.HI/c1-14-7-8-17-15(13-22(3)11-5-4-6-12-22)18(23)24-21(17)16(14)9-10-20(2)19(21)25-20;/h14-17,19H,4-13H2,1-3H3;1H/q+1;/p-1/t14-,15?,16+,17+,19-,20-,21-;/m1./s1
• InChIKey: AXSYVEMXBZKWSW-LIDNNQNFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-4-yl]methyl}-1-methylpiperidin-1-ium iodide
• IUPAC Traditional name: 1-{[(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-4-yl]methyl}-1-methylpiperidin-1-ium iodide

Database IDs

• PubChem SID: 164259232
• PubChem CID: 52993934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1781378
• LogD (pH = 7.4): -1.1781378
• Log P: -1.1781378
• Molar Refractivity: 107.4852 cm^3
• Polarizability: 38.6865 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds