{[(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}dimethylpentylazanium bromide

• ChemBase ID: 203367
• Molecular Formular: C22H38BrNO3
• Molecular Mass: 444.44602
• Monoisotopic Mass: 443.20350608
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)C[N+](CCCCC)(C)C)CC[C@H]([C@@H]4CC[C@]2(O1)C)C.[Br-]
• Canonical SMILES: CCCCC[N+](CC1C(=O)O[C@@]23[C@H]1CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C)(C)C.[Br-]
• InChI: InChI=1S/C22H38NO3.BrH/c1-6-7-8-13-23(4,5)14-16-18-10-9-15(2)17-11-12-21(3)20(26-21)22(17,18)25-19(16)24;/h15-18,20H,6-14H2,1-5H3;1H/q+1;/p-1/t15-,16?,17+,18+,20-,21-,22-;/m1./s1
• InChIKey: QKVGJXYKQMRZTG-TVOXAERESA-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}dimethylpentylazanium bromide
• 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}dimethylpentylazanium bromide

Database IDs

• PubChem SID: 164259277
• PubChem CID: 52993938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2600362
• LogD (pH = 7.4): -0.2600362
• Log P: -0.2600362
• Molar Refractivity: 113.8178 cm^3
• Polarizability: 41.253353 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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