1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium

C24H32F21NO3S — CID 21418865

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium (PubChem CID 21418865) has the molecular formula C24H32F21NO3S and a molecular weight of 813.55 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium
• PubChem CID: 21418865
• Molecular Formula: C24H32F21NO3S
• Molecular Weight: 813.55 g/mol
• Exact Mass: 813.18
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium
• SMILES: CCCCC[N+](CCC)(CCC)CCC.O=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)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H32N.C10HF21O3S/c1-5-9-10-14-15(11-6-2,12-7-3)13-8-4;11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34/h5-14H2,1-4H3;(H,32,33,34)/q+1;/p-1
• InChIKey: HEVBWQQFDRPOJY-UHFFFAOYSA-M
• XLogP: 9.99
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.55
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium (CID 21418865) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium?

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium is CCCCC[N+](CCC)(CCC)CCC.O=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)C(F)(F)C(F)(F)F.

What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium?

The InChIKey is HEVBWQQFDRPOJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H32N.C10HF21O3S/c1-5-9-10-14-15(11-6-2,12-7-3)13-8-4;11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34/h5-14H2,1-4H3;(H,32,33,34)/q+1;/p-1.

What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium?

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium has a molecular weight of 813.55 g/mol, XLogP of 9.99, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate;pentyl(tripropyl)azanium is sourced from PubChem (CID 21418865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).