butyl({[(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})dimethylazanium iodide

• ChemBase ID: 202606
• Molecular Formular: C21H36INO3
• Molecular Mass: 477.41991
• Monoisotopic Mass: 477.17399202
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)C[N+](CCCC)(C)C)CC[C@H]([C@@H]4CC[C@]2(O1)C)C.[I-]
• Canonical SMILES: CCCC[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/C21H36NO3.HI/c1-6-7-12-22(4,5)13-15-17-9-8-14(2)16-10-11-20(3)19(25-20)21(16,17)24-18(15)23;/h14-17,19H,6-13H2,1-5H3;1H/q+1;/p-1/t14-,15?,16+,17+,19-,20-,21-;/m1./s1
• InChIKey: XKQMPPUNNFVPAV-LIDNNQNFSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258516
• PubChem CID: 52993918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.70460486
• LogD (pH = 7.4): -0.70460486
• Log P: -0.70460486
• Molar Refractivity: 109.2168 cm^3
• Polarizability: 39.412594 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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