{[(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}(ethyl)dimethylazanium iodide

• ChemBase ID: 203328
• Molecular Formular: C19H32INO3
• Molecular Mass: 449.36675
• Monoisotopic Mass: 449.14269189
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)C[N+](CC)(C)C)CC[C@H]([C@@H]4CC[C@]2(O1)C)C.[I-]
• Canonical SMILES: CC[N+](CC1C(=O)O[C@@]23[C@H]1CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C)(C)C.[I-]
• InChI: InChI=1S/C19H32NO3.HI/c1-6-20(4,5)11-13-15-8-7-12(2)14-9-10-18(3)17(23-18)19(14,15)22-16(13)21;/h12-15,17H,6-11H2,1-5H3;1H/q+1;/p-1/t12-,13?,14+,15+,17-,18-,19-;/m1./s1
• InChIKey: AEWMTCNLSOYCDS-HCCKIVQQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(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}(ethyl)dimethylazanium iodide
• IUPAC Traditional name: {[(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}(ethyl)dimethylazanium iodide

Database IDs

• PubChem SID: 164259238
• PubChem CID: 52993935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.671696
• LogD (pH = 7.4): -1.671696
• Log P: -1.671696
• Molar Refractivity: 100.0918 cm^3
• Polarizability: 35.732784 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds