POLY(1,2-DIMETHYL-5-VINYLPYRIDINIUM METHYL SULFATE)

General Information

Mainterm	POLY(1,2-DIMETHYL-5-VINYLPYRIDINIUM METHYL SULFATE)
CAS Reg.No.(or other ID)	27056-62-8
Regnum	176.170

From www.fda.gov

Computed Descriptors

2D Structure
CID	81330
IUPAC Name	5-ethenyl-1,2-dimethylpyridin-1-ium;methyl sulfate
InChI	InChI=1S/C9H12N.CH4O4S/c1-4-9-6-5-8(2)10(3)7-9;1-5-6(2,3)4/h4-7H,1H2,2-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChI Key	XKIGDOOFWYHZDA-UHFFFAOYSA-M
Canonical SMILES	CC1=[N+](C=C(C=C1)C=C)C.COS(=O)(=O)[O-]
Molecular Formula	C10H15NO4S
Wikipedia	1,2-dimethyl-5-vinylpyridinium methyl sulfate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	245.293
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Complexity	211.0
CACTVS Substructure Key Fingerprint	A A A D c c B y 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 B g A A A H g A A A A A A D A j B H g Y + g J M M E A C g A z R n R D C C g C A x A i A I 2 C A 4 Z J g I I O L A k Z G E I A h g g A D I y A c Q A A A M 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	78.7
Monoisotopic Mass	245.072
Exact Mass	245.072
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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	Pyridines and derivatives
Subclass	Methylpyridines
Intermediate Tree Nodes	Not available
Direct Parent	N-methylpyridinium compounds
Alternative Parents	Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Pyridinium derivatives Organic oxides Organooxygen compounds Heteroaromatic compounds Alkyl sulfates Organic salts Azacyclic compounds Sulfuric acid monoesters
Molecular Framework	Not available
Substituents	N-methylpyridinium - Pyridinium - Sulfuric acid monoester - Sulfate-ester - Alkyl sulfate - Sulfuric acid ester - Organic sulfuric acid or derivatives - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as n-methylpyridinium compounds. These are methylpyridines that carry a methyl group at the 1-position.

From ClassyFire