(2-aminoethyl)({3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl]propyl})amine

• ChemBase ID: 151818
• Molecular Formular: C33H76N2O12Si8
• Molecular Mass: 917.64674
• Monoisotopic Mass: 916.35523814
• SMILES: CC(C)C[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CCCNCCN
• Canonical SMILES: NCCNCCC[Si]12O[Si]3(CC(C)C)O[Si]4(O[Si](O2)(CC(C)C)O[Si]2(O[Si](O1)(CC(C)C)O[Si](O3)(CC(C)C)O[Si](O4)(O2)CC(C)C)CC(C)C)CC(C)C
• InChI: InChI=1S/C33H76N2O12Si8/c1-27(2)20-49-36-48(19-15-17-35-18-16-34)37-50(21-28(3)4)41-52(39-49,23-30(7)8)45-55(26-33(13)14)46-53(40-49,24-31(9)10)42-51(38-48,22-29(5)6)44-54(43-50,47-55)25-32(11)12/h27-33,35H,15-26,34H2,1-14H3
• InChIKey: KHYRGQGGJMEVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)({3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]propyl})amine
• IUPAC Traditional name: (2-aminoethyl)({3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]propyl})amine
• Synonyms: 1-[3-(2-Aminoethyl)amino]propyl-3,5,7,9,11,13,15-isobutylpentacyclo[9.5.1.1(3,9).1(5,15).1(7,13)]octasiloxane; Aminoethylaminopropylisobutyl-POSS®; POSS®-Aminoethylaminopropyl-isobutyl substituted; PSS-[3-(2-Aminoethyl)amino]propyl-Heptaisobutyl substituted; 1-[3-(2-氨基乙基)氨基]丙基-3,5,7,9,11,13,15-异丁基五环[9.5.1.1(3,9).1(5,15).1(7,13)]八硅氧烷; POSS®-氨基乙基氨基丙基-异丁基取代; 氨基乙基氨基丙基异丁基-POSS®; PSS-[3-(2-氨乙基)氨基]丙基-取代七异丁基

Database IDs

• CAS Number: 444315-16-6
• MDL Number: MFCD03427219
• PubChem SID: 162245964
• PubChem CID: 4517620

CALCULATED PROPERTIES

• H Acceptors: 14
• H Donor: 2
• LogD (pH = 5.5): 5.7256317
• LogD (pH = 7.4): 8.211526
• Log P: 10.8413
• Molar Refractivity: 181.5442 cm^3
• Polarizability: 92.92112 Å^3
• Polar Surface Area: 148.81 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: acetonitrile: insoluble; chloroform: soluble; THF: soluble
• Melting Point: 109-116 °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): C33H76N2O12Si8

DETAILS

Sigma Aldrich - 560294

Packaging
1, 5 g in glass bottle
Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.