Sonrisas canónicas	C[N+]1=CC=CC(=C1)OC(=O)N(C)C.[Br-]
IUPAC Name	(1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate;bromide
InChIKey	VNYBTNPBYXSMOO-UHFFFAOYSA-M
INCHI	1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1
Isómeros SMILES	C[N+]1=CC=CC(=C1)OC(=O)N(C)C.[Br-]
WGK Alemania	3
RTECS	UU5270000
PubChem CID	7550
Peso molecular	261.12

Documentation

Comprehensive hazard, handling, storage, and regulatory compliance document.

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Quick-reference summary of product specifications and applications.

Full quality attributes and acceptance criteria for this grade.

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Pyridines and derivatives
Subclass	Methylpyridines
Intermediate Tree Nodes	Not available
Direct Parent	N-methylpyridinium compounds
Alternative Parents	Pyridinium derivatives Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	N-methylpyridinium - Pyridinium - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic bromide salt - Organic salt - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Descripción	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.
External Descriptors	Not available
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. DOI: 10.1186/s13321-016-0174-y

Estructura 3D

Objetivos asociados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLA Tclin Alpha-galactosidase A (5444 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Sensibilidad	Moisture sensitive
Punto de fusión (°C)	154 °C
Peso molecular	261.120 g/mol
XLogP3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	260.016 Da
Monoisotopic Mass	260.016 Da
Topological Polar Surface Area	33.400 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	182.000
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	2