2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;trimethyl(octyl)azanium

C19H26F15NO2 — CID 138396339

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;trimethyl(octyl)azanium
SMILESCCCCCCCC[N+](C)(C)C.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/C11H26N.C8HF15O2/c1-5-6-7-8-9-10-11-12(2,3)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/h5-11H2,1-4H3;(H,24,25)/q+1;/p-1
InChIKeyAOVKXYRLTUFQHK-UHFFFAOYSA-M
MW585.39 g/mol
LogP6.16
Rot. Bonds13

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;trimethyl(octyl)azanium

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;trimethyl(octyl)azanium (PubChem CID 138396339) has the molecular formula C19H26F15NO2 and a molecular weight of 585.39 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;trimethyl(octyl)azanium.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;trimethyl(octyl)azanium
PubChem CID138396339
Molecular FormulaC19H26F15NO2
Molecular Weight585.39 g/mol
Exact Mass585.17
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;trimethyl(octyl)azanium
SMILESCCCCCCCC[N+](C)(C)C.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/C11H26N.C8HF15O2/c1-5-6-7-8-9-10-11-12(2,3)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/h5-11H2,1-4H3;(H,24,25)/q+1;/p-1
InChIKeyAOVKXYRLTUFQHK-UHFFFAOYSA-M
XLogP6.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.39
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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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;trimethyl(octyl)azanium?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;trimethyl(octyl)azanium (CID 138396339) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;trimethyl(octyl)azanium.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;trimethyl(octyl)azanium?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;trimethyl(octyl)azanium is CCCCCCCC[N+](C)(C)C.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;trimethyl(octyl)azanium?
The InChIKey is AOVKXYRLTUFQHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H26N.C8HF15O2/c1-5-6-7-8-9-10-11-12(2,3)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/h5-11H2,1-4H3;(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;trimethyl(octyl)azanium?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;trimethyl(octyl)azanium has a molecular weight of 585.39 g/mol, XLogP of 6.16, 13 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;trimethyl(octyl)azanium is sourced from PubChem (CID 138396339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).