3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene

• ChemBase ID: 128805
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: O(c1c2c(ccc1OC)CC1c3c(cc(OC)c(OC)c3)CCN1C2)C
• Canonical SMILES: COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC
• InChI: InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3
• InChIKey: AEQDJSLRWYMAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene
• IUPAC Traditional name: palmatine
• Synonyms: Berbericinine; Palmatine

Database IDs

• CAS Number: 3486-67-7
• PubChem SID: 162223109
• PubChem CID: 5417; 19009
• CHEMBL: 274189
• Chemspider ID: 5224
• Unique Ingredient Identifier: G50C034217
• Wikipedia Title: Palmatine

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8399758
• LogD (pH = 7.4): 3.142365
• Log P: 3.1479747
• Molar Refractivity: 101.3555 cm^3
• Polarizability: 39.105385 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 482.9 °C at 760 mmHg
• Density: 1.23 g/cm3