trimethyl[10-(trimethylazaniumyl)decyl]azanium

• ChemBase ID: 1114
• Molecular Formular: C16H38N2++
• Molecular Mass: 258.48632
• Monoisotopic Mass: 258.30349923
• SMILES: [N+](CCCCCCCCCC[N+](C)(C)C)(C)(C)C
• Canonical SMILES: C[N+](CCCCCCCCCC[N+](C)(C)C)(C)C
• InChI: InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
• InChIKey: MTCUAOILFDZKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[10-(trimethylazaniumyl)decyl]azanium
• IUPAC Traditional name: decamethonium
• Brand Name: Syncurine; Lopac-D-1260
• Synonyms: Decamethonum; Decamethonium

Database IDs

• CAS Number: 156-74-1
• PubChem SID: 46507737; 160964577
• PubChem CID: 2968

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -4.8711247
• LogD (pH = 7.4): -4.8711247
• Log P: -4.8711247
• Molar Refractivity: 106.9504 cm^3
• Polarizability: 33.17625 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.79
• LOG S: -7.67
• Solubility (Water): 7.04e-06 g/l

PROPERTIES

Physical Property

• Solubility: Substantial

DETAILS

DrugBank - DB01245

• Drug Groups: approved
• Description: Decamethonium is a short acting depolarizing muscle relaxant or neuromuscular blocking agent, and is used in anesthesia to induce paralysis. It is similar to acetylcholine and acts as a partial agonist of the nicotinic acetylcholine receptor.
• Indication: For use as a skeletal muscle relaxant
• Pharmacology: Decamethonium acts as a depolarizing muscle relaxant or neuromuscular blocking agent. It acts as an agonist of nicotinic acetycholine receptors in the motor endplate and causes depolarization. This class of drugs has its effect at the neuromuscular junction by preventing the effects of acetylcholine. Normally, when a nerve stimulus acts to contract a muscle, it releases acetylcholine. The binding of this acetylcholine to receptors causes the muscle to contract. Muscle relaxants play an important role in anesthesia even though they don't provide any pain relief or produce unconsciousness.
• Toxicity: LD₅₀=190 mg/kg (orally in mice). Prolonged apnoea, neuromuscular paralysis and cardiac arrest may occur.
• Affected Organisms: Humans and other mammals
• Absorption: Rapidly absorbed.
• External Links: Wikipedia