3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate

C41H55F17N2O6 — CID 102220064

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate (PubChem CID 102220064) has the molecular formula C41H55F17N2O6 and a molecular weight of 994.86 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate.

Molecular Properties

• Compound Name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate
• PubChem CID: 102220064
• Molecular Formula: C41H55F17N2O6
• Molecular Weight: 994.86 g/mol
• Exact Mass: 994.38
• IUPAC Name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate
• SMILES: CCCCCCNC(=O)CCCCCOc1cc(OCCCCCC(=O)NCCCCCC)cc(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
• InChI: InChI=1S/C41H55F17N2O6/c1-3-5-7-13-20-59-31(61)17-11-9-15-22-64-29-25-28(26-30(27-29)65-23-16-10-12-18-32(62)60-21-14-8-6-4-2)33(63)66-24-19-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h25-27H,3-24H2,1-2H3,(H,59,61)(H,60,62)
• InChIKey: DWVVFGDJMAFUJK-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.86
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate?

The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate (CID 102220064) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate.

What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate?

The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate is CCCCCCNC(=O)CCCCCOc1cc(OCCCCCC(=O)NCCCCCC)cc(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.

What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate?

The InChIKey is DWVVFGDJMAFUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55F17N2O6/c1-3-5-7-13-20-59-31(61)17-11-9-15-22-64-29-25-28(26-30(27-29)65-23-16-10-12-18-32(62)60-21-14-8-6-4-2)33(63)66-24-19-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h25-27H,3-24H2,1-2H3,(H,59,61)(H,60,62).

What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate?

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate has a molecular weight of 994.86 g/mol, XLogP of 12.51, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate is sourced from PubChem (CID 102220064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).