dilithium(1+) ion sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1-sulfonate sulfate

• ChemBase ID: 155895
• Molecular Formular: C8H17Li2N2NaO8S2
• Molecular Mass: 370.23095
• Monoisotopic Mass: 370.0644109
• SMILES: [Li+].[Li+].C1CN(CCN1CCO)CCS(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)[O-].OCCN1CCN(CC1)CCS(=O)(=O)[O-].[Li+].[Li+].[Na+]
• InChI: InChI=1S/C8H18N2O4S.2Li.Na.H2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;;;;1-5(2,3)4/h11H,1-8H2,(H,12,13,14);;;;(H2,1,2,3,4)/q;3*+1;/p-3
• InChIKey: UQSCEVAIVQMUGM-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: dilithium(1+) ion sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1-sulfonate sulfate
• IUPAC Traditional name: dilithium(1+) ion sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate sulfate
• Synonyms: Crystallization solution 16/Fluka-Kit-No 82009; HEPES sodium salt pH 7.5; 0.1M - lithium sulfate 1.5M solution

Database IDs

• MDL Number: MFCD03453257
• PubChem SID: 162250033
• PubChem CID: 71312232

CALCULATED PROPERTIES

• Acid pKa: -1.3356507
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1127214
• LogD (pH = 7.4): -3.2495832
• Log P: -3.111727
• Molar Refractivity: 55.8951 cm^3
• Polarizability: 23.015087 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.14 g/mL at 20 °C
• pH: 7.5±0.2 ( in neat)

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C