Cetyltrimethylammonium hydrogen sulfate

C₁₉H₄₃NO₄SCAS 68214-07-3381.62 g/mol

Open in Covalent MOL file

Quaternary ammonium

Properties

Molecular formula: C₁₉H₄₃NO₄S
Molar mass: 381.62 g/mol
Exact mass: 381.2913 Da
logP: 5.18Crippen estimate
Polar surface area: 77.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 15

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled57.9% of notifiers
H302 Harmful if swallowed57.9% of notifiers
H312 Harmful in contact with skin57.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled57.9% of notifiers
H335 May cause respiratory irritation57.9% of notifiers

Aggregated from 95 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

68214-07-3

SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])O

InChIKey

UCRJJNVFJGKYQT-UHFFFAOYSA-M

InChI

InChI=1S/C19H42N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5(2,3)4/h5-19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1

Weigh it out

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

Names and synonyms

4 names

1-Hexadecanaminium, N,N,N-trimethyl-, sulfate (1:1)
Hexadecyltrimethylammonium hydrogen sulfate
Hexadecyltrimethylammonium bisulfate
CTAHSO4

Work with Cetyltrimethylammonium hydrogen sulfate

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.

Cetrimonium bromide57-09-0Salt Cetrimonium chloride112-02-7Salt Cetrimonium hydroxide505-86-2Salt

Similar compounds

Methyltricaprylylammonium bisulfate59158-14-476 % similar Tetrahexylammonium hydrogen sulfate32503-34-775 % similar Tetrabutylammonium hydrogen sulfate32503-27-864 % similar Behentrimonium methosulfate81646-13-158 % similar Tetrapropylammonium hydrogen sulfate56211-70-258 % similar Caprylyltrimethylammonium chloride10108-86-853 % similar Decyltrimethylammonium chloride10108-87-953 % similar Dodecyltrimethylammonium bromide1119-94-453 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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