N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide

C20H29F17N2O5SSi — CID 141400055

About N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide

N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide (PubChem CID 141400055) has the molecular formula C20H29F17N2O5SSi and a molecular weight of 760.58 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide
• PubChem CID: 141400055
• Molecular Formula: C20H29F17N2O5SSi
• Molecular Weight: 760.58 g/mol
• Exact Mass: 760.13
• IUPAC Name: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide
• SMILES: CCO[Si](CN(CCCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC
• InChI: InChI=1S/C20H29F17N2O5SSi/c1-6-42-46(43-7-2,44-8-3)12-39(11-9-10-38(4)5)45(40,41)20(36,37)18(31,32)16(27,28)14(23,24)13(21,22)15(25,26)17(29,30)19(33,34)35/h6-12H2,1-5H3
• InChIKey: PCQYJCBWLIPYCZ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.58
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide (CID 141400055) is N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide is CCO[Si](CN(CCCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC)OCC.

What is the InChIKey of N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide?

The InChIKey is PCQYJCBWLIPYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F17N2O5SSi/c1-6-42-46(43-7-2,44-8-3)12-39(11-9-10-38(4)5)45(40,41)20(36,37)18(31,32)16(27,28)14(23,24)13(21,22)15(25,26)17(29,30)19(33,34)35/h6-12H2,1-5H3.

What are the key properties of N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide?

N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide has a molecular weight of 760.58 g/mol, XLogP of 6.12, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide is sourced from PubChem (CID 141400055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).