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Demecarium , CAS No.16505-84-3

COA

Cas Number: 16505-84-3
Molecular Weight: 556.8
PubChem CID: 5966

In stock

Item Number

D667830

Grouped product items
SKU	Size	Availability	Price	Qty
D667830-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
D667830-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	Demecarium \| Demecarium ion \| Demecarium cation \| ILP8XJ8R5K \| Demecarium [VANDF] \| Demecarium [WHO-DD] \| UNII-ILP8XJ8R5K \| DTXSID2046965 \| CHEBI:59719 \| (m-Hydroxyphenyl)trimethylammonium decamethylenebis(methylcarbamate) \| N,N'-Bis(3-trimethylammoniumph

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Phenoxy compounds

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenoxy compounds
Intermediate Tree Nodes	Not available
Direct Parent	Phenoxy compounds
Alternative Parents	Aniline and substituted anilines Quaternary ammonium salts Carbamate esters Organic carbonic acids and derivatives Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Organic cations
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Aniline or substituted anilines - Quaternary ammonium salt - Carbamic acid ester - Carbonic acid derivative - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic salt - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
External Descriptors	carbamate ester - quaternary ammonium ion
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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium
INCHI	InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2
InChIKey	RWZVPVOZTJJMNU-UHFFFAOYSA-N
Smiles	CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C
Isomeric SMILES	CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C
PubChem CID	5966
Molecular Weight	556.8

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	556.800 g/mol
XLogP3	6.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	17
Exact Mass	556.399 Da
Monoisotopic Mass	556.399 Da
Topological Polar Surface Area	59.100 Å²
Heavy Atom Count	40
Formal Charge	2
Complexity	686.000
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	1

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