24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaen-24-ium

• ChemBase ID: 129376
• Molecular Formular: C20H14NO4+
• Molecular Mass: 332.32946
• Monoisotopic Mass: 332.09228293
• SMILES: O1c2c(OC1)c1c[n+](c3c(c1cc2)ccc1cc2OCOc2cc31)C
• Canonical SMILES: C[n+]1cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2
• InChI: InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
• InChIKey: INVGWHRKADIJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^2,^1^0.0^4,^8.0^1^4,^2^2.0^1^7,^2^1]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaen-24-ium
• IUPAC Traditional name: sanguinarine
• Synonyms: Sanguinarine; Pseudochelerythrine; Sanguinarine

Database IDs

• CAS Number: 2447-54-3
• PubChem SID: 162223670
• PubChem CID: 5154
• CHEBI ID: 17183
• CHEMBL: 417799
• Chemspider ID: 4970
• Unique Ingredient Identifier: AV9VK043SS
• Wikipedia Title: Sanguinarine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.94349664
• LogD (pH = 7.4): -0.94349664
• Log P: -0.94349664
• Molar Refractivity: 90.8184 cm^3
• Polarizability: 38.960384 Å^3
• Polar Surface Area: 40.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange needles

Product Information

• Purity: 98.0