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

• ChemBase ID: 54755
• Molecular Formular: C16H32Cl4N4
• Molecular Mass: 422.26408
• Monoisotopic Mass: 420.13810776
• SMILES: [N+]12(CC[N+]3(CC1)CCN(CC3)CCCl)CCN(CC2)CCCl.[Cl-].[Cl-]
• Canonical SMILES: ClCCN1CC[N+]2(CC1)CC[N+]1(CC2)CCN(CC1)CCCl.[Cl-].[Cl-]
• InChI: InChI=1S/C16H32Cl2N4.2ClH/c17-1-3-19-5-9-21(10-6-19)13-15-22(16-14-21)11-7-20(4-2-18)8-12-22;;/h1-16H2;2*1H/q+2;;/p-2
• InChIKey: OYWCUEAJSZQIEE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,12-bis(2-chloroethyl)-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(2-chloroethyl)-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(2-chloroethyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5.2]hexadecane dichloride

Database IDs

• CAS Number: 51657-49-9
• MDL Number: MFCD18909629
• PubChem SID: 162059518
• PubChem CID: 3081951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -9.192894
• LogD (pH = 7.4): -7.3498287
• Log P: -7.2641654
• Molar Refractivity: 118.6522 cm^3
• Polarizability: 37.64006 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false