trimethyl[6-(trimethylazaniumyl)hexyl]azanium diiodide

• ChemBase ID: 108490
• Molecular Formular: C12H30I2N2
• Molecular Mass: 456.18894
• Monoisotopic Mass: 456.04984497
• SMILES: [I-].[I-].C[N+](C)(C)CCCCCC[N+](C)(C)C
• Canonical SMILES: C[N+](CCCCCC[N+](C)(C)C)(C)C.[I-].[I-]
• InChI: InChI=1S/C12H30N2.2HI/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: LZYYNZUWBANDMX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[6-(trimethylazaniumyl)hexyl]azanium diiodide
• IUPAC Traditional name: hexamethonium diiodide
• Synonyms: HEXAMETHONIUM IODIDE

Database IDs

• CAS Number: 870-62-2
• PubChem SID: 162094596
• PubChem CID: 101884

CALCULATED PROPERTIES

• H Acceptors: 0
• 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

DETAILS

MP Biomedicals - 05207555

MP Biomedicals Rare Chemical collection