tris(prop-2-en-1-yl)({3-[tris(prop-2-en-1-yl)azaniumyl]propyl})azanium dibromide

• ChemBase ID: 108695
• Molecular Formular: C21H36Br2N2
• Molecular Mass: 476.33194
• Monoisotopic Mass: 474.12452316
• SMILES: [Br-].[Br-].C=CC[N+](CCC[N+](CC=C)(CC=C)CC=C)(CC=C)CC=C
• Canonical SMILES: C=CC[N+](CC=C)(CC=C)CCC[N+](CC=C)(CC=C)CC=C.[Br-].[Br-]
• InChI: InChI=1S/C21H36N2.2BrH/c1-7-14-22(15-8-2,16-9-3)20-13-21-23(17-10-4,18-11-5)19-12-6;;/h7-12H,1-6,13-21H2;2*1H/q+2;;/p-2
• InChIKey: NSQKOPCOSJZVGD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(prop-2-en-1-yl)({3-[tris(prop-2-en-1-yl)azaniumyl]propyl})azanium dibromide
• IUPAC Traditional name: tris(prop-2-en-1-yl)({3-[tris(prop-2-en-1-yl)aminio]propyl})azanium dibromide
• Synonyms: 1,3-BIS(TRIALLYLAMMONIUM)PROPANE DIBROMIDE

Database IDs

• PubChem SID: 162106180
• PubChem CID: 6432501

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.6684005
• LogD (pH = 7.4): -3.6684005
• Log P: -3.6684005
• Molar Refractivity: 129.676 cm^3
• Polarizability: 41.024094 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208360

MP Biomedicals Rare Chemical collection