tris(prop-2-en-1-yl)({4-[tris(prop-2-en-1-yl)azaniumyl]but-2-en-1-yl})azanium dibromide

• ChemBase ID: 109009
• Molecular Formular: C22H36Br2N2
• Molecular Mass: 488.34264
• Monoisotopic Mass: 486.12452316
• SMILES: [Br-].[Br-].C=CC[N+](CC=C)(CC=C)C/C=C/C[N+](CC=C)(CC=C)CC=C
• Canonical SMILES: C=CC[N+](CC=C)(CC=C)C/C=C/C[N+](CC=C)(CC=C)CC=C.[Br-].[Br-]
• InChI: InChI=1S/C22H36N2.2BrH/c1-7-15-23(16-8-2,17-9-3)21-13-14-22-24(18-10-4,19-11-5)20-12-6;;/h7-14H,1-6,15-22H2;2*1H/q+2;;/p-2
• InChIKey: LIRRXQMOFBIDEE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(prop-2-en-1-yl)({4-[tris(prop-2-en-1-yl)azaniumyl]but-2-en-1-yl})azanium dibromide
• IUPAC Traditional name: tris(prop-2-en-1-yl)({4-[tris(prop-2-en-1-yl)aminio]but-2-en-1-yl})azanium dibromide
• Synonyms: 1,4-bis(TRIALLYLAMMONIUM)-2-BUTENE DIBROMIDE

Database IDs

• CAS Number: 51523-45-6
• PubChem SID: 162096128
• PubChem CID: 6432502

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.2011447
• LogD (pH = 7.4): -3.2011447
• Log P: -3.2011447
• Molar Refractivity: 135.1292 cm^3
• Polarizability: 42.642338 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209515

MP Biomedicals Rare Chemical collection