(1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde

• ChemBase ID: 305965
• Molecular Formular: C19H20N2O
• Molecular Mass: 292.3749
• Monoisotopic Mass: 292.15756327
• SMILES: c1ccc2c(c1)[C@@]13C(=C([C@H]4C[C@@H]1N(CC3)C/C/4=C/C)C=O)N2
• Canonical SMILES: C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1)C=O
• InChI: InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,11,13,17,20H,7-10H2,1H3/b12-2-/t13?,17-,19+/m0/s1
• InChIKey: VFUITWPFKLGEQA-XNZPJFOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2,4,6,9-tetraene-10-carbaldehyde
• IUPAC Traditional name: (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2,4,6,9-tetraene-10-carbaldehyde
• Synonyms: Vincanine; Norfluorocurarine

Database IDs

• CAS Number: 6880-54-2

CALCULATED PROPERTIES

• Acid pKa: 15.17856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7093229
• LogD (pH = 7.4): -0.042447142
• Log P: 1.3928119
• Molar Refractivity: 90.9132 cm^3
• Polarizability: 33.61641 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder