tris(13C)methyl({2-[(4-oxo-4-{2-[tris(13C)methylazaniumyl]ethoxy}butanoyl)oxy]ethyl})azanium dichloride

• ChemBase ID: 177950
• Molecular Formular: C14H30Cl2N2O4
• Molecular Mass: 367.26092903
• Monoisotopic Mass: 366.17839184
• SMILES: C(COC(=O)CCC(=O)OCC[N+]([13CH3])([13CH3])[13CH3])[N+]([13CH3])([13CH3])[13CH3].[Cl-].[Cl-]
• Canonical SMILES: O=C(OCC[N+]([13CH3])([13CH3])[13CH3])CCC(=O)OCC[N+]([13CH3])([13CH3])[13CH3].[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/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: YOEWQQVKRJEPAE-MABOOHTNSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(^1^3C)methyl({2-[(4-oxo-4-{2-[tris(^1^3C)methylazaniumyl]ethoxy}butanoyl)oxy]ethyl})azanium dichloride
• IUPAC Traditional name: tris(^1^3C)methyl({2-[(4-oxo-4-{2-[tris(^1^3C)methylammonio]ethoxy}butanoyl)oxy]ethyl})azanium dichloride
• Synonyms: 2,2'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy)]bis[N,N,N-trimethylethanaminium -13C6 Chloride; 2-Dimethylaminoethyl Succinate Dimethochloride-13C6; Anectine-13C6; Diacetylcholine-13C6 Dichloride; Lysthenon-13C6; Midarine-13C6; Scoline-13C6; Succinylcholine Chloride-13C6

Database IDs

• PubChem SID: 164233860
• PubChem CID: 46782951

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: Ethanol; Water
• Apperance: Crystalline Solid
• Melting Point: 156-163°C

DETAILS

Toronto Research Chemicals - S692102

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)