trimethyl[10-(trimethylazaniumyl)decyl]azanium dibromide

• ChemBase ID: 105924
• Molecular Formular: C16H38Br2N2
• Molecular Mass: 418.29432
• Monoisotopic Mass: 416.14017323
• SMILES: [Br-].C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-]
• Canonical SMILES: C[N+](CCCCCCCCCC[N+](C)(C)C)(C)C.[Br-].[Br-]
• InChI: InChI=1S/C16H38N2.2BrH/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: HLXQFVXURMXRPU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[10-(trimethylazaniumyl)decyl]azanium dibromide
• IUPAC Traditional name: decamethonium dibromide
• Synonyms: Decamethonium bromide; Decamethylene bis(trimethylammonium bromide); Decane-1,10-bis(trimethylammonium bromide); Syncurine; DECAMETHONIUM BROMIDE; 溴化十烃季胺; 溴化癸烷双胺; 十烃溴铵

Database IDs

• CAS Number: 541-22-0
• EC Number: 208-772-2
• MDL Number: MFCD00011779
• Beilstein Number: 3728288
• PubChem SID: 162089005; 24277833; 24858410
• PubChem CID: 10921

CALCULATED PROPERTIES

• 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

PROPERTIES

Physical Property

• Apperance: off-white crystalline
• Melting Point: ~270 °C (dec.); 263-267 °C(lit.)
• Absorption Wavelength: λ: 240 nm Amax: 0.04; λ: 250 nm Amax: 0.03; λ: 260 nm Amax: 0.02; λ: 500 nm Amax: 0.02

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BP5950000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Target: AChR
• Gene Information: human ... CHRNA1(1134), CHRNA10(57053), CHRNA2(1135), CHRNA3(1136), CHRNA4(1137), CHRNA5(1138), CHRNA6(8973), CHRNA7(1139), CHRNA9(55584), CHRNB1(1140), CHRNB2(1141), CHRNB3(1142), CHRNB4(1143)

Product Information

• Purity: ≥98.0% (AT); ≥99.0% (AT); 98%
• Grade: for ion pair chromatography; purum
• Salt Data: Bromide
• Suitability: corresponds to standard for filter test
• λ: 10 % in H2O
• Linear Formula: (CH3)3N(Br)(CH2)10N(Br)(CH3)3

DETAILS

MP Biomedicals - 02195122

Off-white crystals
Skeletal muscle relaxant.

MP Biomedicals - 05208930

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D1260

包装
5, 10, 25 g in glass bottle
Biochem/physiol Actions
Nicotinic acetylcholine receptor partial agonist and neuromuscular blocking agent; depolarizes striated muscles and blocks their activity.