trimethyl[2-({4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl}oxy)ethyl]azanium dichloride

• ChemBase ID: 177949
• Molecular Formular: C14H30Cl2N2O4
• Molecular Mass: 361.305
• Monoisotopic Mass: 360.15826281
• SMILES: C(COC(=O)CCC(=O)OCC[N+](C)(C)C)[N+](C)(C)C.[Cl-].[Cl-]
• Canonical SMILES: O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: YOEWQQVKRJEPAE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[2-({4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl}oxy)ethyl]azanium dichloride
• IUPAC Traditional name: succinylcholine dichloride
• Synonyms: 2,2'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy)]bis[N,N,N-trimethylethanaminium Chloride; 2-Dimethylaminoethyl Succinate Dimethochloride; Anectine; Diacetylcholine Dichloride; Lysthenon; Midarine; Scoline; Succinylcholine Chloride

Database IDs

• CAS Number: 71-27-2
• PubChem SID: 164233859
• PubChem CID: 22475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -8.394079
• LogD (pH = 7.4): -8.394079
• Log P: -8.394079
• Molar Refractivity: 100.9406 cm^3
• Polarizability: 31.004166 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 203-205°C

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere
• Storage Warning: Hygroscopic

DETAILS

Toronto Research Chemicals - S692100

A neuromuscular blocking agent. Muscle relaxant (skeletal).

REFERENCES

• Jensen, B., et al.: Acta Chem. Scand., 30, 1002 (1976)
• Anttila, P., et al.: Med. Biol., 56, 152 (1976)
• Foss, P.R.B., et al.: Anal. Profiles Drug Subs., 10, 691 (1976)