CCE

2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM

Created: 2004-01-15
Last modified:  2020-06-05

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Chemical Details

Formal Charge1
Atom Count25
Chiral Atom Count0
Bond Count24
Aromatic Bond Count0
2D diagram of CCE
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Chemical Component Summary

Name2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM
SynonymsCARBAMYL-CHOLINE
Systematic Name (OpenEye OEToolkits)2-aminocarbonyloxyethyl-trimethyl-azanium
FormulaC6 H15 N2 O2
Molecular Weight147.195
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OCC[N+](C)(C)C)N
SMILESCACTVS3.341C[N+](C)(C)CCOC(N)=O
SMILESOpenEye OEToolkits1.5.0C[N+](C)(C)CCOC(=O)N
Canonical SMILESCACTVS3.341 C[N+](C)(C)CCOC(N)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C[N+](C)(C)CCOC(=O)N
InChIInChI1.03 InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
InChIKeyInChI1.03 VPJXQGSRWJZDOB-UHFFFAOYSA-O

Drug Info: DrugBank

DrugBank IDDB00411 
NameCarbamoylcholine
Groups approved
DescriptionCarbamoylcholine, also known as carbachol, is a muscarinic agonist discovered in 1932.[A226315] Carbamoylcholine was initially used as a treatment for migraines,[A226365] induction of diuresis,[A226370] and other parasympathetic effects. Carbamoylcholine was granted FDA approval on 28 September 1972.[L30245]
Synonyms
  • Carbacholine
  • Carbamylcholine
  • Carbamoylcholine chloride
  • Choline carbamate
  • Carbamoylcholine
Brand Names
  • Isopto Carbachol
  • Miostat
  • Carbastat
  • Isopto Carbachol 1.5%
  • Carbachol Tab 2mg
IndicationCarbamoylcholine is indicated to induce miosis for surgery and to reduce intraocular pressure elevations in the first 24 hours after cataract surgery.[L30245]
Categories
  • Alcohols
  • Amines
  • Amino Alcohols
  • Ammonium Compounds
  • Analgesics
ATC-Code
  • N07AB01
  • S01EB02
CAS number462-58-8

Drug Targets

NameTarget SequencePharmacological ActionActions
Muscarinic acetylcholine receptor M1MNTSAPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISF...unknownagonist
Muscarinic acetylcholine receptor M2MNNSTNSSNNSLALTSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKV...unknownagonist
Neuronal acetylcholine receptor subunit alpha-2MGPSCPVFLSFTKLSLWWLLLTPAGGEEAKRPPPRAPGDPLSSPSPTALP...unknownagonist
Muscarinic acetylcholine receptor M3MTLHNNSTTSPLFPNISSSWIHSPSDAGLPPGTVTHFGSYNVSRAAGNFS...unknownagonist
Muscarinic acetylcholine receptor M4MANFTPVNGSSGNQSVRLVTSSSHNRYETVEMVFIATVTGSLSLVTVVGN...unknownagonist
View More
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL965
PubChem 2551
ChEMBL CHEMBL965
CCDC/CSD CBMCHL01, CBCHOL01, CBMCHL10, CMCHOL01, CBCHOL10, CBCPIC