azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide

C24H40BrF15N2O2 — CID 173271267

IUPACazane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide
SMILESBr.CCCC[N+](CCCC)(CCCC)CCCC.N.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/C16H36N.C8HF15O2.BrH.H3N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;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;;/h5-16H2,1-4H3;(H,24,25);1H;1H3/q+1;;;/p-1
InChIKeyGVGPJTRCVXJAOK-UHFFFAOYSA-M
MW753.47 g/mol
LogP8.85
Rot. Bonds18

About azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide

azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide (PubChem CID 173271267) has the molecular formula C24H40BrF15N2O2 and a molecular weight of 753.47 g/mol. Its IUPAC name is azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide.

Molecular Properties

Compound Nameazane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide
PubChem CID173271267
Molecular FormulaC24H40BrF15N2O2
Molecular Weight753.47 g/mol
Exact Mass752.20
IUPAC Nameazane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide
SMILESBr.CCCC[N+](CCCC)(CCCC)CCCC.N.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/C16H36N.C8HF15O2.BrH.H3N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;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;;/h5-16H2,1-4H3;(H,24,25);1H;1H3/q+1;;;/p-1
InChIKeyGVGPJTRCVXJAOK-UHFFFAOYSA-M
XLogP8.85
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.47
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 22174013
lithium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 23704960
potassium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 4253803
CID 71299621
CID 71299621
bis(tetrabutylazanium);carbonate
CID 14746847
tributyl(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)azanium
CID 101266963
tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate
CID 159900616
ethylazanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-icosafluoro-10-(trifluoromethyl)undecanoate
CID 165363434
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-pentylnonanamide
CID 4165117
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tributyl(ethyl)azanium
CID 21418864
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate);piperazine-1,4-diium
CID 165339393
sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate
CID 146077694

Frequently Asked Questions

What is the IUPAC name of azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide?
The IUPAC name of azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide (CID 173271267) is azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide.
What is the SMILES notation for azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide?
The canonical SMILES for azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide is Br.CCCC[N+](CCCC)(CCCC)CCCC.N.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 azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide?
The InChIKey is GVGPJTRCVXJAOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C8HF15O2.BrH.H3N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;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;;/h5-16H2,1-4H3;(H,24,25);1H;1H3/q+1;;;/p-1.
What are the key properties of azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide?
azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide has a molecular weight of 753.47 g/mol, XLogP of 8.85, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate;tetrabutylazanium;hydrobromide is sourced from PubChem (CID 173271267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).