4a-N,4a-N,4a-N,8a-N,8a-N,8a-N-hexamethyl-1,4,4a,5,8,8a-hexahydronaphthalene-4a,8a-bis(aminium) dibromide

• ChemBase ID: 80362
• Molecular Formular: C16H30Br2N2
• Molecular Mass: 410.2308
• Monoisotopic Mass: 408.07757297
• SMILES: [N+](C12C([N+](C)(C)C)(CC=CC1)CC=CC2)(C)(C)C.[Br-].[Br-]
• Canonical SMILES: C[N+](C12CC=CCC2(CC=CC1)[N+](C)(C)C)(C)C.[Br-].[Br-]
• InChI: InChI=1S/C16H30N2.2BrH/c1-17(2,3)15-11-7-9-13-16(15,18(4,5)6)14-10-8-12-15;;/h7-10H,11-14H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: KGNVQADMPYDJKV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4a-N,4a-N,4a-N,8a-N,8a-N,8a-N-hexamethyl-1,4,4a,5,8,8a-hexahydronaphthalene-4a,8a-bis(aminium) dibromide
• IUPAC Traditional name: 4a-N,4a-N,4a-N,8a-N,8a-N,8a-N-hexamethyl-1,4,5,8-tetrahydronaphthalene-4a,8a-bis(aminium) dibromide
• Synonyms: [8a-(1,1,1-trimethylammonio)-1,4,4a,5,8,8a-hexahydronaphthalen-4-yl](trimethyl)ammonium dibromide

Database IDs

• MDL Number: MFCD00204052
• PubChem SID: 162067482
• PubChem CID: 2776047

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -6.2827616
• LogD (pH = 7.4): -6.2827616
• Log P: -6.2827616
• Molar Refractivity: 104.6732 cm^3
• Polarizability: 31.227531 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true