2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium

C20H28F15NO2 — CID 23292637

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H28N.C8HF15O2/c1-5-9-13(10-6-2,11-7-3)12-8-4;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h5-12H2,1-4H3;(H,24,25)/q+1;/p-1
InChIKeySQZKYYKNHHTOIT-UHFFFAOYSA-M
MW599.42 g/mol
LogP6.55
Rot. Bonds14

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium (PubChem CID 23292637) has the molecular formula C20H28F15NO2 and a molecular weight of 599.42 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium
PubChem CID23292637
Molecular FormulaC20H28F15NO2
Molecular Weight599.42 g/mol
Exact Mass599.19
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H28N.C8HF15O2/c1-5-9-13(10-6-2,11-7-3)12-8-4;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h5-12H2,1-4H3;(H,24,25)/q+1;/p-1
InChIKeySQZKYYKNHHTOIT-UHFFFAOYSA-M
XLogP6.55
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.42
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium (CID 23292637) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium is CCC[N+](CCC)(CCC)CCC.O=C([O-])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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium?
The InChIKey is SQZKYYKNHHTOIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.C8HF15O2/c1-5-9-13(10-6-2,11-7-3)12-8-4;9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h5-12H2,1-4H3;(H,24,25)/q+1;/p-1.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium has a molecular weight of 599.42 g/mol, XLogP of 6.55, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrapropylazanium is sourced from PubChem (CID 23292637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).