methyl({2-[methylbis(prop-2-en-1-yl)azaniumyl]ethyl})bis(prop-2-en-1-yl)azanium dibromide

• ChemBase ID: 110092
• Molecular Formular: C16H30Br2N2
• Molecular Mass: 410.2308
• Monoisotopic Mass: 408.07757297
• SMILES: [Br-].[Br-].C[N+](CC[N+](C)(CC=C)CC=C)(CC=C)CC=C
• Canonical SMILES: C=CC[N+](CC=C)(CC[N+](CC=C)(CC=C)C)C.[Br-].[Br-]
• InChI: InChI=1S/C16H30N2.2BrH/c1-7-11-17(5,12-8-2)15-16-18(6,13-9-3)14-10-4;;/h7-10H,1-4,11-16H2,5-6H3;2*1H/q+2;;/p-2
• InChIKey: TZJVMGRYLKSIDC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[methylbis(prop-2-en-1-yl)azaniumyl]ethyl})bis(prop-2-en-1-yl)azanium dibromide
• IUPAC Traditional name: methyl({2-[methylbis(prop-2-en-1-yl)aminio]ethyl})bis(prop-2-en-1-yl)azanium dibromide
• Synonyms: 1,2-bis(METHYLDIALLYLAMMONIUM) ETHANE DIBROMIDE

Database IDs

• CAS Number: 51523-43-4
• PubChem SID: 162095399
• PubChem CID: 6432500

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -5.19086
• LogD (pH = 7.4): -5.19086
• Log P: -5.19086
• Molar Refractivity: 106.4852 cm^3
• Polarizability: 32.24832 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213716

MP Biomedicals Rare Chemical collection