disodium bis(3-oxododecanal) sulfanediide

• ChemBase ID: 105563
• Molecular Formular: C24H46Na2O4S
• Molecular Mass: 476.66418
• Monoisotopic Mass: 476.29121951
• SMILES: [Na+].[Na+].[SH2-2].CCCCCCCCCC(=O)CC=O.CCCCCCCCCC(=O)CC=O
• Canonical SMILES: CCCCCCCCCC(=O)CC=O.CCCCCCCCCC(=O)CC=O.[Na+].[Na+].[SH2-2]
• InChI: InChI=1S/2C12H22O2.2Na.S/c2*1-2-3-4-5-6-7-8-9-12(14)10-11-13;;;/h2*11H,2-10H2,1H3;;;/q;;2*+1;-2
• InChIKey: QWXNVPFKCDUMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium bis(3-oxododecanal) sulfanediide
• IUPAC Traditional name: dipotassium bis(3-oxododecanal) sulfide
• Synonyms: 1,6-Di(N-p-chlorophenyl-diguanido) hexane; CHLORHEXIDINE FREE BASE

Database IDs

• CAS Number: 55-56-1
• EC Number: 200-238-7
• PubChem SID: 162092648
• PubChem CID: 44134623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5234387
• LogD (pH = 7.4): 2.2054684
• Log P: 3.6524086
• Molar Refractivity: 58.4474 cm^3
• Polarizability: 22.975218 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: true
• Acid pKa: 7.140495

PROPERTIES

Physical Property

• Melting Point: 134

Safety Information

• Storage Condition: 2-8°C
• RTECS: DU1925000

DETAILS

MP Biomedicals - 02191358

Free Base
Intermediate for production of chlorhexidine salts.