Demecarium , CAS No.16505-84-3

CAS: 16505-84-3 Cat. No.: D667830 Fórmula: C₃₂H₅₂N₄O₄⁺² Peso molecular: 556.8 PubChem CID: 5966

Synonyms

Demecarium|Demecarium ion|Demecarium cation|Demecarium [VANDF]|Demecarium [WHO-DD]|(m-Hydroxyphenyl)trimethylammonium decamethylenebis(methylcarbamate)|N,N'-Bis(3-trimethylammoniumphenoxycarbonyl(-N,N'-dimethyldecamethylenediamine|3,3'-(1,10-Decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethylbenzenaminium)|Benzenaminium, 3,3'-(1,10-decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethyl-|Benzenaminium, 3,3'-[1,10-decanediylbis[(methylimino)carbonyloxy]]bis[N,N,N-trimethyl-|demarcarium|3,3'-(1,10-decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethylbenzenaminium)-|3,3'-{decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(N,N,N-trimethylanilinium)|Benzenaminium, 3,3'-(1,10-Decanediylbis((Methylimino)Carbonyloxy))Bis(N,N,N-Trimethyl)-|N,N'-Bis(3-Trimethylammoniumphenoxycarbonyl)-N,N'-Dimethyldecamethylenediamine|N,N,N-trimethyl-3-{[methyl(10-{methyl[3-(trimethylazaniumyl)phenoxycarbonyl]amino}decyl)carbamoyl]oxy}anilinium

Storage

Room temperature

Especificações

Sinónimos

Demecarium | Demecarium ion | Demecarium cation | Demecarium [VANDF] | Demecarium [WHO-DD] | (m-Hydroxyphenyl)trimethylammonium decamethylenebis(methylcarbamate) | N,N'-Bis(3-trimethylammoniumphenoxycarbonyl(-N,N'-dimethyldecamethylenediamine | 3,3'-(1,10-Decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethylbenzenaminium) | Benzenam Show more

Condições de armazenamento de armazenamento

Room temperature

Propriedades do produto

ALogP

6.6

Nomes e identificadores

Sorrisos canónicos

CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C

IUPAC Name

trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium

InChIKey

RWZVPVOZTJJMNU-UHFFFAOYSA-N

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

SMILES isoméricas

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

Peso molecular

556.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenoxy compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

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.

DOI: 10.1186/s13321-016-0174-y

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 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 Ų
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.