pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1,3,5,7,9,11,13,15-octakis(olate) octakis(tetramethylazanium) hydrate

• ChemBase ID: 140701
• Molecular Formular: C32H98N8O21Si8
• Molecular Mass: 1155.84552
• Monoisotopic Mass: 1154.50006445
• SMILES: C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.O.[O-][Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)[O-])[O-])[O-])[O-])[O-])[O-])[O-]
• Canonical SMILES: [O-][Si]12O[Si]3([O-])O[Si]4(O[Si](O2)([O-])O[Si]2(O[Si](O1)([O-])O[Si](O3)([O-])O[Si](O4)(O2)[O-])[O-])[O-].C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.O
• InChI: InChI=1S/8C4H12N.O20Si8.H2O/c8*1-5(2,3)4;1-21-9-22(2)12-25(5)14-23(3,10-21)16-27(7)17-24(4,11-21)15-26(6,13-22)19-28(8,18-25)20-27;/h8*1-4H3;;1H2/q8*+1;-8
• InChIKey: HYWYFSRVEQSCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1,3,5,7,9,11,13,15-octakis(olate) octakis(tetramethylazanium) hydrate
• IUPAC Traditional name: pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1,3,5,7,9,11,13,15-octakis(olate) octakis(tetramethylammonium) hydrate
• Synonyms: Octakis(tetramethylammonium) pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane-1,3,5,7,9,11,13,15-octakis(yloxide) hydrate; PSS hydrate-Octakis(tetramethylammonium) substituted; 八(四甲基铵)五环[9.5.1.13,9.15,15.17,13]八硅氧烷-1,3,5,7,9,11,13,15-八(基氧化物) 水合物; 四甲基铵基笼形聚倍半硅氧烷

Database IDs

• CAS Number: 69667-29-4
• MDL Number: MFCD09953881
• PubChem SID: 162234942
• PubChem CID: 71310494

CALCULATED PROPERTIES

• Acid pKa: 5.6763363
• H Acceptors: 20
• H Donor: 0
• LogD (pH = 5.5): -4.9559565
• LogD (pH = 7.4): -11.1384945
• Log P: -4.6832
• Molar Refractivity: 27.7456 cm^3
• Polarizability: 34.201595 Å^3
• Polar Surface Area: 295.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 135-143 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C32H96N8O20Si8 · xH2O

DETAILS

Sigma Aldrich - 522260

Packaging
5, 25 g in glass bottle