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Polyquaternium - 11 - 20 wt. % in H2O, high purity , CAS No.53633-54-8
Basic Description
Synonyms
0B44BS5IJS | Quaternium-23 | UNII-0B44BS5IJS | 2-(Dimethylamino)ethyl methacrylate compound with diethyl sulfate and 1-vinylpyrrolidin-2-one (1:1:1) | diethyl sulfate;2-(dimethylamino)ethyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one | SCHEMBL444003
Specifications & Purity
20 wt. % in H2O
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Organic sulfuric acids and derivatives
Subclass
Sulfuric acid esters
Intermediate Tree Nodes
Not available
Direct Parent
Sulfuric acid diesters
Alternative Parents
Pyrrolidine-2-ones Alkyl sulfates Tertiary carboxylic acid amides Enoate esters Trialkylamines Lactams Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Not available
Substituents
Sulfuric acid diester - Alkyl sulfate - 2-pyrrolidone - Pyrrolidone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary carboxylic acid amide - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Lactam - Carboxylic acid ester - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group).
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488186847
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488186847
IUPAC Name
diethyl sulfate;2-(dimethylamino)ethyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one
INCHI
InChI=1S/C8H15NO2.C6H9NO.C4H10O4S/c1-7(2)8(10)11-6-5-9(3)4;1-2-7-5-3-4-6(7)8;1-3-7-9(5,6)8-4-2/h1,5-6H2,2-4H3;2H,1,3-5H2;3-4H2,1-2H3
InChIKey
XXJPSODUGQZOHA-UHFFFAOYSA-N
Smiles
CCOS(=O)(=O)OCC.CC(=C)C(=O)OCCN(C)C.C=CN1CCCC1=O
Isomeric SMILES
CCOS(=O)(=O)OCC.CC(=C)C(=O)OCCN(C)C.C=CN1CCCC1=O
WGK Germany
2
UN Number
3082
Reaxy-Rn
57506973
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=57506973&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.369
Molecular Weight
422.500 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
10
Exact Mass
422.209 Da
Monoisotopic Mass
422.209 Da
Topological Polar Surface Area
111.000 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
402.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
3
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G2502438
