1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrobromide

• ChemBase ID: 107654
• Molecular Formular: C29H41BrN2O4
• Molecular Mass: 561.55084
• Monoisotopic Mass: 560.2249698
• SMILES: Br.CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc12
• Canonical SMILES: CCC1CN2CCc3c(C2CC1CC1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Br
• InChI: InChI=1S/C29H40N2O4.BrH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;1H
• InChIKey: FHNALUQESJTZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrobromide
• IUPAC Traditional name: 6',7',10,11-tetramethoxyemetan hydrobromide
• Synonyms: EMETINE HBR

Database IDs

• CAS Number: 21026-77-7
• PubChem SID: 162093962
• PubChem CID: 44135555

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1466281
• LogD (pH = 7.4): 1.8145052
• Log P: 4.488257
• Molar Refractivity: 139.7507 cm^3
• Polarizability: 54.64073 Å^3
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05204486

MP Biomedicals Rare Chemical collection