trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium

C30H27F39NSi+ — CID 122383090

About trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium

trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium (PubChem CID 122383090) has the molecular formula C30H27F39NSi+ and a molecular weight of 1170.56 g/mol. Its IUPAC name is trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium
• PubChem CID: 122383090
• Molecular Formula: C30H27F39NSi+
• Molecular Weight: 1170.56 g/mol
• Exact Mass: 1170.13
• IUPAC Name: trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium
• SMILES: C[N+](C)(C)CCC[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C30H27F39NSi/c1-70(2,3)8-4-9-71(10-5-13(31,32)16(37,38)19(43,44)22(49,50)25(55,56)28(61,62)63,11-6-14(33,34)17(39,40)20(45,46)23(51,52)26(57,58)29(64,65)66)12-7-15(35,36)18(41,42)21(47,48)24(53,54)27(59,60)30(67,68)69/h4-12H2,1-3H3/q+1
• InChIKey: HVCCYDXDWWKAHW-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 0.00 Ų
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.56
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium?

The IUPAC name of trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium (CID 122383090) is trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium.

What is the SMILES notation for trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium?

The canonical SMILES for trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium is C[N+](C)(C)CCC[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium?

The InChIKey is HVCCYDXDWWKAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F39NSi/c1-70(2,3)8-4-9-71(10-5-13(31,32)16(37,38)19(43,44)22(49,50)25(55,56)28(61,62)63,11-6-14(33,34)17(39,40)20(45,46)23(51,52)26(57,58)29(64,65)66)12-7-15(35,36)18(41,42)21(47,48)24(53,54)27(59,60)30(67,68)69/h4-12H2,1-3H3/q+1.

What are the key properties of trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium?

trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium has a molecular weight of 1170.56 g/mol, XLogP of 15.92, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[3-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]propyl]azanium is sourced from PubChem (CID 122383090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).