trimethyl[6-(trimethylazaniumyl)hexyl]azanium dioxidanide

• ChemBase ID: 152649
• Molecular Formular: C12H32N2O2
• Molecular Mass: 236.39468
• Monoisotopic Mass: 236.24637827
• SMILES: C[N+](C)(C)CCCCCC[N+](C)(C)C.[OH-].[OH-]
• Canonical SMILES: C[N+](CCCCCC[N+](C)(C)C)(C)C.[OH-].[OH-]
• InChI: InChI=1S/C12H30N2.2H2O/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;/h7-12H2,1-6H3;2*1H2/q+2;;/p-2
• InChIKey: GYLUMIIRFKDCKI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[6-(trimethylazaniumyl)hexyl]azanium dioxidanide
• IUPAC Traditional name: hexamethonium dioxidanide
• Synonyms: N,N,N,N′,N′,N′-Hexamethylhexamethylenediammonium dihydroxide; Hexamethonium hydroxide solution; 氢氧化六甲季铵 溶液

Database IDs

• CAS Number: 556-81-0
• MDL Number: MFCD00677130
• PubChem SID: 24874528; 162246793
• PubChem CID: 6059

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -6.6493993
• LogD (pH = 7.4): -6.6493993
• Log P: -6.6493993
• Molar Refractivity: 88.5464 cm^3
• Polarizability: 25.790108 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~0.1 M in H2O
• Impurities: ≤0.01% halides (as bromide)
• Linear Formula: (CH3)3N(OH)(CH2)6N(OH)(CH3)3

DETAILS

Sigma Aldrich - 52605

Packaging
100 mL in poly bottle