tributyl[6-(tributylazaniumyl)hexyl]azanium dioxidanide

• ChemBase ID: 139215
• Molecular Formular: C30H68N2O2
• Molecular Mass: 488.87312
• Monoisotopic Mass: 488.52807943
• SMILES: CCCC[N+](CCCC)(CCCC)CCCCCC[N+](CCCC)(CCCC)CCCC.[OH-].[OH-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCCCC[N+](CCCC)(CCCC)CCCC.[OH-].[OH-]
• InChI: InChI=1S/C30H66N2.2H2O/c1-7-13-23-31(24-14-8-2,25-15-9-3)29-21-19-20-22-30-32(26-16-10-4,27-17-11-5)28-18-12-6;;/h7-30H2,1-6H3;2*1H2/q+2;;/p-2
• InChIKey: ALYGOOWRCDZDTJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl[6-(tributylazaniumyl)hexyl]azanium dioxidanide; tributyl[6-(tributylazaniumyl)hexyl]azanium dihydroxide
• IUPAC Traditional name: tributyl[6-(tributylammonio)hexyl]azanium dioxidanide; tributyl[6-(tributylammonio)hexyl]azanium dihydroxide
• Synonyms: N,N′-Hexamethylenebis(tributylammonium hydroxide); N,N,N,N′,N′,N′-Hexabutylhexamethylenediammonium dihydroxide solution; Bisquat dihydroxide; N,N,N,N',N',N'-Hexa-n-butylhexamethylenediammonium dihydroxide; Hexane-1,6-bis(tri-n-butylammonium) dihydroxide; N,N′-六亚甲基双(三丁基胺氢氧化物); 二氢氧化己烷-1,6-双(三正丁基铵) 溶液; 二氢氧化 己烷-1

Database IDs

• CAS Number: 69762-88-5
• MDL Number: MFCD00216633
• PubChem SID: 24874164; 162233463
• PubChem CID: 15376281

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.2939945
• LogD (pH = 7.4): 1.2939945
• Log P: 1.2939945
• Molar Refractivity: 171.788 cm^3
• Polarizability: 59.031677 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3267; UN3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 2

Product Information

• Purity: 20% w/w aq. soln.
• Concentration: ~20% in H2O (T)
• Linear Formula: [-CH2CH2CH2N[(CH2)3CH3]3OH]2