chempirical

Methylnaltrexone bromide

C21H26BrNO4CAS 73232-52-7436.35 g/mol

Open in Covalent MOL file
HBrN+O−OOOH
AlcoholEtherKetoneQuaternary ammonium

Properties

Molecular formula
C21H26BrNO4
Molar mass
436.35 g/mol
Exact mass
435.1045 Da
logP
1.62Crippen estimate
Polar surface area
69.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2
Stereocentres
S, R, S, Rin SMILES atom order

Identifiers

CAS number
73232-52-7
SMILES
Br.C[N+]1(CC2CC2)CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey
IFGIYSGOEZJNBE-KNLJMPJLSA-N
InChI
InChI=1S/C21H25NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,16,19,25H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-,22?;/m1./s1

Weigh it out

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

Names and synonyms

8 names
  • Morphinanium, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-17-methyl-6-oxo-, bromide (1:1), (5α)-
  • Naltrexone methobromide
  • MRZ 2663BR
  • N-Methylnaltrexone bromide
  • Naltrexone methyl bromide
  • N-Cyclopropylmethyl-noroxymorphone methobromide
  • Relistor
  • MNTX

Work with Methylnaltrexone bromide

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

Naltrexone16590-41-347 % similar Naltrexone hydrochloride16676-29-245 % similar Naloxone hydrochloride357-08-439 % similar Naloxone hydrochloride dihydrate51481-60-838 % similar Nalmefene hydrochloride58895-64-034 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook