trimethyl[6-(trimethylazaniumyl)hexyl]azanium hydrate dichloride

• ChemBase ID: 110313
• Molecular Formular: C12H32Cl2N2O
• Molecular Mass: 291.30128
• Monoisotopic Mass: 290.18916901
• SMILES: O.[Cl-].[Cl-].C[N+](C)(C)CCCCCC[N+](C)(C)C
• Canonical SMILES: C[N+](CCCCCC[N+](C)(C)C)(C)C.O.[Cl-].[Cl-]
• InChI: InChI=1S/C12H30N2.2ClH.H2O/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;;/h7-12H2,1-6H3;2*1H;1H2/q+2;;;/p-2
• InChIKey: KDQKULSLNYBEOX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[6-(trimethylazaniumyl)hexyl]azanium hydrate dichloride
• IUPAC Traditional name: hexamethonium hydrate dichloride
• Synonyms: HEXAMETHONIUM CHLORIDE

Database IDs

• CAS Number: 60-25-3
• PubChem SID: 162096400
• PubChem CID: 24884389

CALCULATED PROPERTIES

• 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
• H Acceptors: 0

DETAILS

MP Biomedicals - 05214519

MP Biomedicals Rare Chemical collection