3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium; nitrooxidane

• ChemBase ID: 110604
• Molecular Formular: C18H26N2O6
• Molecular Mass: 366.40884
• Monoisotopic Mass: 366.17908656
• SMILES: C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1.[O-][N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)[O-].OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)[N+]2(C)C
• InChI: InChI=1S/C18H26NO3.NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;2-1(3)4/h3-7,14-17,20H,8-12H2,1-2H3;/q+1;-1
• InChIKey: NEDVJZNVOSNSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium; nitrooxidane
• IUPAC Traditional name: 3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium nitronate
• Synonyms: ATROPINE METHYL NITRATE

Database IDs

• CAS Number: 52-88-0
• PubChem SID: 162090510
• PubChem CID: 5860

CALCULATED PROPERTIES

• Acid pKa: 15.14574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5910957
• LogD (pH = 7.4): -2.5910954
• Log P: -2.5910957
• Molar Refractivity: 96.73 cm^3
• Polarizability: 33.813774 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215683

MP Biomedicals Rare Chemical collection