tributyl[6-(tributylazaniumyl)hexyl]azanium bis((2S)-2-hydroxypropanoate) dihydrate

• ChemBase ID: 137015
• Molecular Formular: C36H80N2O8
• Molecular Mass: 669.029
• Monoisotopic Mass: 668.59146753
• SMILES: CCCC[N+](CCCC)(CCCC)CCCCCC[N+](CCCC)(CCCC)CCCC.C[C@@H](C(=O)[O-])O.C[C@@H](C(=O)[O-])O.O.O
• Canonical SMILES: C[C@@H](C(=O)[O-])O.C[C@@H](C(=O)[O-])O.CCCC[N+](CCCC)(CCCC)CCCCCC[N+](CCCC)(CCCC)CCCC.O.O
• InChI: InChI=1S/C30H66N2.2C3H6O3.2H2O/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;2*1-2(4)3(5)6;;/h7-30H2,1-6H3;2*2,4H,1H3,(H,5,6);2*1H2/q+2;;;;/p-2/t;2*2-;;/m.00../s1
• InChIKey: NHZWNKJJJHGIIH-LABMDJICSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl[6-(tributylazaniumyl)hexyl]azanium bis((2S)-2-hydroxypropanoate) dihydrate
• IUPAC Traditional name: tributyl[6-(tributylammonio)hexyl]azanium bis(L-lactate) dihydrate
• Synonyms: N,N′-Hexamethylenebis(tributylammonium L-lactate) dihydrate; N,N′-六亚甲基双(三丁基铵 L-乳酸盐) 二水合物

Database IDs

• CAS Number: 340014-18-8
• MDL Number: MFCD00216637
• PubChem SID: 162231281
• PubChem CID: 71310016

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: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.011 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.481(lit.)
• Optical Rotation: [α]22/D -4°, c = 4 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: [(CH2)3N[(CH2)3CH3]3]2[CH3CH(OH)CO2]2 · 2H2O