CETYLETHYLMORPHOLINIUM ETHOSULFATE

General Information

Mainterm	CETYLETHYLMORPHOLINIUM ETHOSULFATE
CAS Reg.No.(or other ID)	78-21-7
Regnum	177.2800 177.2260

From www.fda.gov

Computed Descriptors

2D Structure
CID	60971
IUPAC Name	4-ethyl-4-hexadecylmorpholin-4-ium;ethyl sulfate
InChI	InChI=1S/C22H46NO.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(4-2)19-21-24-22-20-23;1-2-6-7(3,4)5/h3-22H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChI Key	QDQHWKZZJJDBND-UHFFFAOYSA-M
Canonical SMILES	CCCCCCCCCCCCCCCC[N+]1(CCOCC1)CC.CCOS(=O)(=O)[O-]
Molecular Formula	C24H51NO5S
Wikipedia	cetethyl morpholinium

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	465.734
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	17
Complexity	365.0
CACTVS Substructure Key Fingerprint	A A A D c f B 6 O A B A A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A A A A A A H g A A A A A A C A D h g A Y C A A M A B A A A A A A A A D A A A A A A A A A A A A A I A A A C A A I A g A A H A A A A A A C Q A A E Q g I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	84.0
Monoisotopic Mass	465.349
Exact Mass	465.349
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	31
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Oxazinanes
Subclass	Morpholines
Intermediate Tree Nodes	Not available
Direct Parent	Morpholines
Alternative Parents	Organopnictogen compounds Amines Tetraalkylammonium salts Hydrocarbon derivatives Organic oxides Alkyl sulfates Oxacyclic compounds Sulfuric acid monoesters Organic salts Azacyclic compounds Dialkyl ethers
Molecular Framework	Not available
Substituents	Morpholine - Sulfuric acid monoester - Sulfate-ester - Alkyl sulfate - Sulfuric acid ester - Organic sulfuric acid or derivatives - Quaternary ammonium salt - Tetraalkylammonium salt - Dialkyl ether - Ether - Azacycle - Oxacycle - Organic salt - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.

From ClassyFire