4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbaldehyde

• ChemBase ID: 293777
• Molecular Formular: C17H23NO
• Molecular Mass: 257.37062
• Monoisotopic Mass: 257.17796436
• SMILES: O=Cc1cc2c3N(CCC2(C)C)CCC(c3c1)(C)C
• Canonical SMILES: O=Cc1cc2c3c(c1)C(C)(C)CCN3CCC2(C)C
• InChI: InChI=1S/C17H23NO/c1-16(2)5-7-18-8-6-17(3,4)14-10-12(11-19)9-13(16)15(14)18/h9-11H,5-8H2,1-4H3
• InChIKey: FDVCQFAKOKLXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-7-carbaldehyde
• IUPAC Traditional name: 4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-7-carbaldehyde
• Synonyms: 1,1,7,7-Tetramethyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carbaldehyde

Database IDs

• CAS Number: 216978-79-9
• PubChem SID: 180679308
• PubChem CID: 22599100

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9341207
• LogD (pH = 7.4): 3.9368045
• Log P: 3.9368389
• Molar Refractivity: 80.9392 cm^3
• Polarizability: 30.170229 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%