Behentrimonium methosulfate

C₂₆H₅₇NO₄SCAS 81646-13-1479.81 g/mol

Open in Covalent MOL file

Quaternary ammonium

Properties

Molecular formula: C₂₆H₅₇NO₄S
Molar mass: 479.81 g/mol
Exact mass: 479.4008 Da
logP: 7.61Crippen estimate
Polar surface area: 66.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 22

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage80.5% of notifiers
H319 Causes serious eye irritation19.5% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure80.5% of notifiers
H400 Very toxic to aquatic life85.2% of notifiers
H410 Very toxic to aquatic life with long lasting effects15.4% of notifiers
H411 Toxic to aquatic life with long lasting effects70.5% of notifiers

Aggregated from 149 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P391, P501

Identifiers

CAS number

81646-13-1

SMILES

CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.COS(=O)(=O)[O-]

InChIKey

QIVLQXGSQSFTIF-UHFFFAOYSA-M

InChI

InChI=1S/C25H54N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-5-6(2,3)4/h5-25H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1

Weigh it out

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

Names and synonyms

7 names

Behenyltrimethylammonium methosulfate
1-Docosanaminium, N,N,N-trimethyl-, methyl sulfate (1:1)
1-Docosanaminium, N,N,N-trimethyl-, methyl sulfate
Docosyltrimethylammonium methyl sulfate
Behenyltrimethylammonium methyl sulfate
Incroquat BTQ 25C
Varisoft BTMS

Work with Behentrimonium methosulfate

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.

Basic blue 4112270-13-2Salt Proserine51-60-5Salt Basic yellow 2854060-92-3Salt Diphemanil methyl sulfate62-97-5Salt Phenazine methosulfate299-11-6Salt 1,1′-Dimethyl-4,4′-bipyridinium methyl sulfate (1:2)2074-50-2Salt 1-Methoxyphenazine methosulfate65162-13-2Salt Amezinium metilsulfate30578-37-1Salt Sodium methyl sulfate512-42-5Salt Potassium monomethylsulfate562-54-9Salt Tiemonium methosulfate6504-57-0Salt Quinolinium, 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]-, methyl sulfate (1:1)25910-85-4Salt

Similar compounds

Cetyltrimethylammonium hydrogen sulfate68214-07-358 % similar Caprylyltrimethylammonium chloride10108-86-850 % similar Decyltrimethylammonium chloride10108-87-950 % similar Dodecyltrimethylammonium bromide1119-94-450 % similar Tetradecyltrimethylammonium bromide1119-97-750 % similar Dodecyltrimethylammonium chloride112-00-550 % similar Cetrimonium chloride112-02-750 % similar Stearyltrimethylammonium chloride112-03-850 % similar

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

Elsewhere

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