(2H3)methylbis(propan-2-yl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium iodide

• ChemBase ID: 176995
• Molecular Formular: C23H30INO3
• Molecular Mass: 495.39367
• Monoisotopic Mass: 495.12704183
• SMILES: [I-].c1ccc2c(c1)C(c1c(O2)cccc1)C(=O)OCC[N+](C(C)C)(C(C)C)C
• Canonical SMILES: O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.[I-]
• InChI: InChI=1S/C23H30NO3.HI/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1
• InChIKey: MXBWKMYNRVKRPQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methylbis(propan-2-yl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium iodide
• IUPAC Traditional name: diisopropyl(^2H₃)methyl[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium iodide
• Synonyms: (2-Hydroxyethyl)diisopropylmethylammonium-d3 Iodide Xanthene-9-carboxylate; N-(Methyl-d3)-N-(1-methylethyl)-N-[2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl]-2-propanaminium Iodide; Propantheline-d3 Iodide

Database IDs

• PubChem SID: 164232905
• PubChem CID: 71751817

CALCULATED PROPERTIES

• Acid pKa: 18.098024
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.36379364
• LogD (pH = 7.4): 0.36379364
• Log P: 0.36379364
• Molar Refractivity: 119.2545 cm^3
• Polarizability: 42.411964 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P760902

Labelled Propantheline (P760900). Propantheline is an antimuscarinic agent used in the treatment of hyperhidrosis (excessive sweating), enuresis (involuntary urination) as well as cramps or spasms of the stomach, intestine and bladder.

REFERENCES

• Levin, R. et al.: Neurol. Urodyn., 1, 221 (1982)
• Daniotti, S. et al.: Br. J. Pharmacol., 82, 305 (1982)
• Moller, J. et al .: Acta Med. Scand., 184, 201 (1982)