chempirical

Stearalkonium bentonite

C27H52Al2ClNO12Si4CAS 130501-87-0784.46 g/mol

Open in Covalent MOL file
N+H2OO2−O2−O2−OSiOOSiOOSiOOSiOAl3+Al3+Cl−
Quaternary ammonium

Properties

Molecular formula
C27H52Al2ClNO12Si4
Molar mass
784.46 g/mol
Exact mass
783.1886 Da
logP
1.11Crippen estimate
Polar surface area
253.6 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
19

Identifiers

CAS number
130501-87-0
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.O.[O-2].[O-2].[O-2].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.[Al+3].[Al+3].[Cl-]
InChIKey
DFJIDAUICIBKBP-UHFFFAOYSA-M
InChI
InChI=1S/C27H50N.2Al.ClH.4O2Si.H2O.3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;;;;4*1-3-2;;;;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;;;1H;;;;;1H2;;;/q+1;2*+3;;;;;;;3*-2/p-1

Weigh it out

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

Work with Stearalkonium bentonite

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

Cetalkonium chloride122-18-967 % similar Stearalkonium chloride122-19-067 % similar Benzyldodecyldimethylammonium chloride139-07-167 % similar Benzyldimethyltetradecylammonium chloride139-08-267 % similar Benzododecinium bromide7281-04-157 % similar Benzyltributylammonium chloride23616-79-743 % similar Dimethyldioctadecylammonium chloride107-64-240 % similar Octyldecyldimethylammonium chloride32426-11-240 % similar

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

Elsewhere

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