2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-[(2H9)butylamino]benzoate

• ChemBase ID: 161267
• Molecular Formular: C30H53NO11
• Molecular Mass: 603.74192
• Monoisotopic Mass: 603.36186152
• SMILES: c1c(ccc(c1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NCCCC
• Canonical SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)c1ccc(cc1)NCCCC
• InChI: InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3
• InChIKey: MAFMQEKGGFWBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-[(^2H₉)butylamino]benzoate
• IUPAC Traditional name: 2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-[(^2H₉)butylamino]benzoate
• Synonyms: 4-(Butylamino-d9)benzoic Acid 3,6,9,12,15,18,21,24,27-Nonaoxaoctacos-1-yl Ester; Benzononantin-d9; Benzononatine-d9; Exangit-d9; KM 65-d9; Tesalon-d9; Tessalin-d9; Tessalon-d9; Tessalon-Ciba-d9; Ventussin-d9; Benzonatate-d9

Database IDs

• PubChem SID: 162255402
• PubChem CID: 46780662

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 2.3465576
• LogD (pH = 7.4): 2.350569
• Log P: 2.3506203
• Molar Refractivity: 161.5422 cm^3
• Polarizability: 62.730766 Å^3
• Polar Surface Area: 121.4 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B204502

Antitussive.

REFERENCES

• Scholtissek, C., et al.: Antiviral Res., 38, 213 (1998)
• McGovern, S., et al.: J. Med. Chem., 45, 1712 (1998)
• Regenthal, R., et al.: Hum. Exp. Toxicol., 21, 343 (1998)