chempirical

Colesevelam hydrochloride

C31H67Cl3N4OCAS 182815-44-7618.25 g/mol

Open in Covalent MOL file
NH2NHNHN+HClClOCl−
AlkeneAlkyl halideEpoxideEtherPrimary amineQuaternary ammoniumSecondary amine

Properties

Molecular formula
C31H67Cl3N4O
Molar mass
618.25 g/mol
Exact mass
616.4380 Da
logP
4.11Crippen estimate
Polar surface area
62.6 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
22

Identifiers

CAS number
182815-44-7
SMILES
C=CCN.C=CCNCCCCCCCCCC.C=CCNCCCCCC[N+](C)(C)C.Cl.ClCC1CO1.[Cl-]
InChIKey
VTAKZNRDSPNOAU-UHFFFAOYSA-M
InChI
InChI=1S/C13H27N.C12H27N2.C3H5ClO.C3H7N.2ClH/c1-3-5-6-7-8-9-10-11-13-14-12-4-2;1-5-10-13-11-8-6-7-9-12-14(2,3)4;4-1-3-2-5-3;1-2-3-4;;/h4,14H,2-3,5-13H2,1H3;5,13H,1,6-12H2,2-4H3;3H,1-2H2;2H,1,3-4H2;2*1H/q;+1;;;;/p-1

Weigh it out

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

Names and synonyms

9 names
  • 1-Hexanaminium, N,N,N-trimethyl-6-(2-propen-1-ylamino)-, chloride (1:1), polymer with 2-(chloromethyl)oxirane, 2-propen-1-amine and N-2-propen-1-yl-1-decanamine, hydrochloride
  • 1-Hexanaminium, N,N,N-trimethyl-6-(2-propenylamino)-, chloride, polymer with (chloromethyl)oxirane, 2-propen-1-amine and N-2-propenyl-1-decanamine, hydrochloride
  • Oxirane, (chloromethyl)-, polymer with 2-propen-1-amine, N-2-propenyl-1-decanamine and N,N,N-trimethyl-6-(2-propenylamino)-1-hexanaminium chloride, hydrochloride
  • 2-Propen-1-amine, polymer with (chloromethyl)oxirane, N-2-propenyl-1-decanamine and N,N,N-trimethyl-6-(2-propenylamino)-1-hexanaminium chloride, hydrochloride
  • 1-Decanamine, N-2-propenyl-, polymer with (chloromethyl)oxirane, 2-propen-1-amine and N,N,N-trimethyl-6-(2-propenylamino)-1-hexanaminium chloride, hydrochloride
  • CholestaGel
  • GT 31-104HB
  • GT 31-104
  • Welchol

Work with Colesevelam 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

Sevelamer hydrochloride152751-57-051 % similar Sevelamer carbonate845273-93-040 % similar Caprylyltrimethylammonium chloride10108-86-836 % similar Decyltrimethylammonium chloride10108-87-936 % similar Dodecyltrimethylammonium chloride112-00-536 % similar Cetrimonium chloride112-02-736 % similar Stearyltrimethylammonium chloride112-03-836 % similar Tetradecyltrimethylammonium chloride4574-04-336 % similar

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

Elsewhere

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