5,7,17,19-tetraoxa-13λ5-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,13,15,20,22-octaen-13-ylium

• ChemBase ID: 126706
• Molecular Formular: C19H14NO4+
• Molecular Mass: 320.31876
• Monoisotopic Mass: 320.09228293
• SMILES: O1c2c(OC1)c1c[n+]3c(cc1cc2)c1cc2OCOc2cc1CC3
• Canonical SMILES: C1Oc2c(O1)cc1c(c2)CC[n+]2c1cc1ccc3c(c1c2)OCO3
• InChI: InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1
• InChIKey: XYHOBCMEDLZUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7,17,19-tetraoxa-13λ^5-azahexacyclo[11.11.0.0^2,^1^0.0^4,^8.0^1^5,^2^3.0^1^6,^2^0]tetracosa-1(24),2,4(8),9,13,15,20,22-octaen-13-ylium
• IUPAC Traditional name: coptisine
• Synonyms: Coptisine

Database IDs

• CAS Number: 3486-66-6
• PubChem SID: 162221034
• PubChem CID: 72322
• CHEMBL: 362071
• Chemspider ID: 65268
• Wikipedia Title: Coptisine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3447363
• LogD (pH = 7.4): -1.3447363
• Log P: -1.3447363
• Molar Refractivity: 86.3638 cm^3
• Polarizability: 35.870968 Å^3
• Polar Surface Area: 40.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true