(1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde hydrochloride

• ChemBase ID: 119540
• Molecular Formular: C19H21ClN2O
• Molecular Mass: 328.83584
• Monoisotopic Mass: 328.13424098
• SMILES: [C@]123C(=C([C@@H]4/C(=C\C)/CN([C@H]1C4)CC3)C=O)Nc1c2cccc1.Cl
• Canonical SMILES: C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1)C=O.Cl
• InChI: InChI=1S/C19H20N2O.ClH/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;1H/b12-2-;/t13?,17?,19-;/m1./s1
• InChIKey: YNWGTNNDSWZYCO-HTXZDQITSA-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(7),3,5,9-tetraene-10-carbaldehyde hydrochloride
• 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(7),3,5,9-tetraene-10-carbaldehyde hydrochloride
• Synonyms: (3aS,5S,11bR,E)-12-ethylidene-1,2,3a,4,5,7-hexahydro-3,5-ethanopyrrolo[2,3-d]carbazole-6-carbaldehyde hydrochloride

Database IDs

• PubChem SID: 162107871
• PubChem CID: 52991727

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

Product Information

• Salt Data: HCl
• Classification: Genuine Natural Compounds