chempirical

Phellodendrine

C20H24NO4+CAS 6873-13-8342.42 g/mol

Open in Covalent MOL file
OHOOHON+
EtherPhenolQuaternary ammonium

Properties

Molecular formula
C20H24NO4+
Molar mass
342.42 g/mol
Exact mass
342.1705 Da
logP
2.92Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
6873-13-8
SMILES
COc1cc2c(cc1O)C[C@H]1c3cc(O)c(OC)cc3CC[N@@+]1(C)C2
InChIKey
RBBVPNQTBKHOEQ-KKSFZXQISA-O
InChI
InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 6H-Dibenzo[a,g]quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S,13aS)-
  • 13Aα-Berbinium, 2,11-dihydroxy-3,10-dimethoxy-7-methyl-
  • 6H-Dibenzo[a,g]quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)-
  • (7S,13aS)-5,8,13,13a-Tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-6H-dibenzo[a,g]quinolizinium
  • N-Methylcoreximine
  • (-)-Phellodendrine

Work with Phellodendrine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Phellodendrine chloride104112-82-5Salt, stereoisomer

Similar compounds

Stepholidine16562-13-341 % similar Guaiacin36531-08-538 % similar 2-Methoxyestradiol362-07-237 % similar Mivacurium chloride106861-44-337 % similar Grisabutine31008-18-137 % similar Corytuberine methochloride6681-18-137 % similar 7-Hydroxy-6-methoxy-3,4-dihydroisoquinoline4602-73-736 % similar (+)-Norisoboldine23599-69-136 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Magnoflorine2141-09-5

Elsewhere

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