chempirical

Brucine hydrochloride

C23H27ClN2O4CAS 5786-96-9430.93 g/mol

Open in Covalent MOL file
OONOONHCl
AlkeneAmideEtherLactamTertiary amine

Properties

Molecular formula
C23H27ClN2O4
Molar mass
430.93 g/mol
Exact mass
430.1659 Da
logP
2.53Crippen estimate
Polar surface area
51.2 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2
Stereocentres
R, S, S, R, R, Sin SMILES atom order

Identifiers

CAS number
5786-96-9
SMILES
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.Cl
InChIKey
LOAGDNZFQUISCJ-SUJBTXFYSA-N
InChI
InChI=1S/C23H26N2O4.ClH/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;1H/t13-,18-,19-,21-,22-,23+;/m0./s1

Weigh it out

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

Names and synonyms

3 names
  • Strychnidin-10-one, 2,3-dimethoxy-, hydrochloride (1:1)
  • Brucine, monohydrochloride
  • Strychnidin-10-one, 2,3-dimethoxy-, monohydrochloride

Work with Brucine hydrochloride

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

Similar compounds

Brucine357-57-397 % similar Brucine sulfate4845-99-286 % similar Brucine sulfate heptahydrate60583-39-383 % similar Strychnine hydrochloride1421-86-975 % similar Strychnine57-24-970 % similar Strychnine sulfate60-41-363 % similar Cacotheline561-20-632 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook