Cephaeline dihydrochloride heptahydrate

Base Information

• Chemical Name: Cephaeline dihydrochloride heptahydrate
• CAS No.: 6487-30-5
• Molecular Formula: C28H38 N2 O4 . 2 Cl H . 7 H2 O
• Molecular Weight: 665.6412
• UNII: H5P411P33C
• DSSTox Substance ID: DTXSID20215159
• Wikidata: Q27279677
• Mol file: 6487-30-5.mol

Synonyms:Cephaeline dihydrochloride heptahydrate;6487-30-5;UNII-H5P411P33C;H5P411P33C;Prestwick_784;DTXSID20215159;HMS1569E18;Cephaeline, dihydrochloride, heptahydrate;CEPHAELINE DIHYDROCHLORIDE HEPTAHYDRATE [MI];DESMETHYLEMETINE DIHYDROCHLORIDE HEPTAHYDRATE;Q27279677;Emetan-6'-ol, 7',10,11-trimethoxy-, dihydrochloride, heptahydrate;(1R)-1-(((2S,3R,11BS)-3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2H-BENZO(A)QUINOLIZIN-2-YL)METHYL)-1,2,3,4-TETRAHYDRO-7-METHOXY-6-ISOQUINOLINOL DIHYDROCHLORIDE HEPTAHYDRATE;(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol;heptahydrate;dihydrochloride

Chemical Property of Cephaeline dihydrochloride heptahydrate

Chemical Property:

• PSA: 127.80000
• LogP: 6.06100
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 664.3104659
• Heavy Atom Count: 43
• Complexity: 664

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC.O.O.O.O.O.O.O.Cl.Cl
• Isomeric SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC.O.O.O.O.O.O.O.Cl.Cl