(2E,4E,6E,8E)-N-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide

• ChemBase ID: 3554
• Molecular Formular: C22H33NO
• Molecular Mass: 327.50352
• Monoisotopic Mass: 327.25621468
• SMILES: CCNC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
• Canonical SMILES: CCNC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
• InChI: InChI=1S/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8+,14-13+,17-10+,18-16+
• InChIKey: WKYDOCGICAMTKE-NBIQJRODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E,6E,8E)-N-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide
• IUPAC Traditional name: @N-ethyl retinamide
• Synonyms: N-Ethyl Retinamide

Database IDs

• PubChem SID: 160966992; 46506461
• PubChem CID: 5288173

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.314707
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7878
• LogD (pH = 7.4): 4.7879076
• Log P: 4.787909
• Molar Refractivity: 109.2583 cm^3
• Polarizability: 40.593502 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 6.05
• LOG S: -4.99
• Solubility (Water): 3.32e-03 g/l

DETAILS

DrugBank - DB03917

Drug information: experimental