1,3,3,5-tetramethyl-4,5-dihydro-3H-2-benzazepin-2-ium-2-olate

• ChemBase ID: 193904
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: [N+]1(=C(c2c(C(CC1(C)C)C)cccc2)C)[O-]
• Canonical SMILES: CC1CC(C)(C)[N+](=C(c2c1cccc2)C)[O-]
• InChI: InChI=1S/C14H19NO/c1-10-9-14(3,4)15(16)11(2)13-8-6-5-7-12(10)13/h5-8,10H,9H2,1-4H3
• InChIKey: YSCYVRIPLIXAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3,5-tetramethyl-4,5-dihydro-3H-2-benzazepin-2-ium-2-olate
• IUPAC Traditional name: 1,3,3,5-tetramethyl-4,5-dihydro-2-benzazepin-2-ium-2-olate

Database IDs

• PubChem SID: 164249814
• PubChem CID: 2921251

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.919099
• LogD (pH = 7.4): 2.9190993
• Log P: 2.9190993
• Molar Refractivity: 68.3879 cm^3
• Polarizability: 25.61337 Å^3
• Polar Surface Area: 28.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds