dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C22H32F15NO2 — CID 23292638

IUPACdibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCCCC[N+](CCC)(CCC)CCCC.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/C14H32N.C8HF15O2/c1-5-9-13-15(11-7-3,12-8-4)14-10-6-2;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/h5-14H2,1-4H3;(H,24,25)/q+1;/p-1
InChIKeyCQIJOIBOYIAGHG-UHFFFAOYSA-M
MW627.47 g/mol
LogP7.33
Rot. Bonds16

About dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 23292638) has the molecular formula C22H32F15NO2 and a molecular weight of 627.47 g/mol. Its IUPAC name is dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Namedibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID23292638
Molecular FormulaC22H32F15NO2
Molecular Weight627.47 g/mol
Exact Mass627.22
IUPAC Namedibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCCCC[N+](CCC)(CCC)CCCC.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/C14H32N.C8HF15O2/c1-5-9-13-15(11-7-3,12-8-4)14-10-6-2;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/h5-14H2,1-4H3;(H,24,25)/q+1;/p-1
InChIKeyCQIJOIBOYIAGHG-UHFFFAOYSA-M
XLogP7.33
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.47
LogP ≤ 57.33
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 dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 23292638) is dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is CCCC[N+](CCC)(CCC)CCCC.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 dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is CQIJOIBOYIAGHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H32N.C8HF15O2/c1-5-9-13-15(11-7-3,12-8-4)14-10-6-2;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/h5-14H2,1-4H3;(H,24,25)/q+1;/p-1.
What are the key properties of dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 627.47 g/mol, XLogP of 7.33, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 23292638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).