17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-21-ium

• ChemBase ID: 126490
• Molecular Formular: C21H18NO4+
• Molecular Mass: 348.37192
• Monoisotopic Mass: 348.12358306
• SMILES: O1c2c(OC1)cc1ccc3c4c(c[n+](c3c1c2)C)c(OC)c(OC)cc4
• Canonical SMILES: COc1c(OC)ccc2c1c[n+](C)c1c2ccc2c1cc1OCOc1c2
• InChI: InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
• InChIKey: LLEJIEBFSOEYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^4,^1^9]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-21-ium
• IUPAC Traditional name: chelerythrine
• Synonyms: Chelerythrine; Chelerythrine

Database IDs

• CAS Number: 34316-15-9
• PubChem SID: 162220823
• PubChem CID: 2703
• CHEMBL: 258893
• Chemspider ID: 2602
• Unique Ingredient Identifier: E3B045W6X0
• Wikipedia Title: Chelerythrine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8820726
• LogD (pH = 7.4): -0.8820726
• Log P: -0.8820726
• Molar Refractivity: 97.9779 cm^3
• Polarizability: 41.55171 Å^3
• Polar Surface Area: 40.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder