3,12-bis(3-bromopropanoyl)-3,6$l^{5},9$l^{5},12-tetraazadispiro[5.2.5^{9}.2^{6}]hexadecane-6,9-bis(ylium) dichloride

• ChemBase ID: 54836
• Molecular Formular: C18H32Br2Cl2N4O2
• Molecular Mass: 567.18628
• Monoisotopic Mass: 564.02690564
• SMILES: BrCCC(=O)N1CC[N+]2(CC[N+]3(CC2)CCN(CC3)C(=O)CCBr)CC1.[Cl-].[Cl-]
• Canonical SMILES: BrCCC(=O)N1CC[N+]2(CC1)CC[N+]1(CC2)CCN(CC1)C(=O)CCBr.[Cl-].[Cl-]
• InChI: InChI=1S/C18H32Br2N4O2.2ClH/c19-3-1-17(25)21-5-9-23(10-6-21)13-15-24(16-14-23)11-7-22(8-12-24)18(26)2-4-20;;/h1-16H2;2*1H/q+2;;/p-2
• InChIKey: CURYRIVJTBNEGU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,12-bis(3-bromopropanoyl)-3,6$l^{5},9$l^{5},12-tetraazadispiro[5.2.5^{9}.2^{6}]hexadecane-6,9-bis(ylium) dichloride
• IUPAC Traditional name: 3,12-bis(3-bromopropanoyl)-3,6$l^{5},9$l^{5},12-tetraazadispiro[5.2.5^{9}.2^{6}]hexadecane-6,9-bis(ylium) dichloride
• Synonyms: 3,12-Bis(3-bromopropanoyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5.2]hexadecane dichloride

Database IDs

• CAS Number: 86641-76-1
• MDL Number: MFCD00357495
• PubChem SID: 162059599
• PubChem CID: 72114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -8.219653
• LogD (pH = 7.4): -8.219653
• Log P: -8.219653
• Molar Refractivity: 133.3802 cm^3
• Polarizability: 42.642246 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false