3-{[2-(dimethylazaniumyl)ethoxy]carbonyl}-5,5-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylate

• ChemBase ID: 180968
• Molecular Formular: C18H29NO4
• Molecular Mass: 323.42716
• Monoisotopic Mass: 323.20965841
• SMILES: C12=C(CC(C(C1)C(=O)OCC[NH+](C)C)C(=O)[O-])CCCC2(C)C
• Canonical SMILES: C[NH+](CCOC(=O)C1CC2=C(CC1C(=O)[O-])CCCC2(C)C)C
• InChI: InChI=1S/C18H29NO4/c1-18(2)7-5-6-12-10-13(16(20)21)14(11-15(12)18)17(22)23-9-8-19(3)4/h13-14H,5-11H2,1-4H3,(H,20,21)
• InChIKey: SQDFUMNRZHDLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(dimethylazaniumyl)ethoxy]carbonyl}-5,5-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylate
• IUPAC Traditional name: 3-{[2-(dimethylammonio)ethoxy]carbonyl}-5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-2-carboxylate

Database IDs

• PubChem SID: 164236878
• PubChem CID: 3713351

CALCULATED PROPERTIES

• Acid pKa: 4.3492365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32179528
• LogD (pH = 7.4): -0.33045992
• Log P: -0.30607364
• Molar Refractivity: 110.8321 cm^3
• Polarizability: 34.827484 Å^3
• Polar Surface Area: 70.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds