3,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5,7,9,11-hexaazatetracyclo[9.2.1.05,13.07,12]tetradecane-6,14-dione

• ChemBase ID: 146548
• Molecular Formular: C26H46N8O2
• Molecular Mass: 502.69584
• Monoisotopic Mass: 502.37437275
• SMILES: CC1(CC(CC(N1)(C)C)N1CN2C3C4N(C2=O)CN(CN4C(=O)N3C1)C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: O=C1N2CN(CN3C2C2N1CN(CN2C3=O)C1CC(C)(C)NC(C1)(C)C)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C26H46N8O2/c1-23(2)9-17(10-24(3,4)27-23)29-13-31-19-20-33(21(31)35)15-30(16-34(20)22(36)32(19)14-29)18-11-25(5,6)28-26(7,8)12-18/h17-20,27-28H,9-16H2,1-8H3
• InChIKey: KZURVTKPVNKEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5,7,9,11-hexaazatetracyclo[9.2.1.0^5,^1^3.0^7,^1^2]tetradecane-6,14-dione
• IUPAC Traditional name: 3,9-bis(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5,7,9,11-hexaazatetracyclo[9.2.1.0^5,^1^3.0^7,^1^2]tetradecane-6,14-dione
• Synonyms: Hexahydro-2,6-bis(2,2,6,6-tetramethyl-4-piperidinyl)-1H,4H,5H,8H-2,3a,4a,6,7a,8a-hexaazacyclopenta[def]fluorene-4,8-dione; 六氢-2,6-二(2,2,6,6-四甲基-4-哌啶基)-1H,4H,5H,8H-2,3a,4a,6,7a,8a-六氮杂环戊二烯并[def]芴-4,8-二酮

Database IDs

• CAS Number: 109423-00-9
• MDL Number: MFCD00192203
• PubChem SID: 162240742; 24866040
• PubChem CID: 1097427

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.0823417
• LogD (pH = 7.4): -4.4174447
• Log P: 1.4096882
• Molar Refractivity: 136.906 cm^3
• Polarizability: 55.050255 Å^3
• Polar Surface Area: 77.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 267 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C26H46N8O2

DETAILS

Sigma Aldrich - 415863

Packaging
50 g in glass bottle