[1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium

C20H24F16NO4+ — CID 20783134

IUPAC[1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)C(CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C20H24F16NO4/c1-37(2,3)10(12(39)41-9-7-16(27,28)20(35,36)18(31,32)14(23)24)4-5-11(38)40-8-6-15(25,26)19(33,34)17(29,30)13(21)22/h10,13-14H,4-9H2,1-3H3/q+1
InChIKeyFGDRKLHOXQMVFB-UHFFFAOYSA-N
MW646.38 g/mol
LogP6.05
Rot. Bonds17

About [1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium

[1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium (PubChem CID 20783134) has the molecular formula C20H24F16NO4+ and a molecular weight of 646.38 g/mol. Its IUPAC name is [1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium
PubChem CID20783134
Molecular FormulaC20H24F16NO4+
Molecular Weight646.38 g/mol
Exact Mass646.14
IUPAC Name[1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)C(CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C20H24F16NO4/c1-37(2,3)10(12(39)41-9-7-16(27,28)20(35,36)18(31,32)14(23)24)4-5-11(38)40-8-6-15(25,26)19(33,34)17(29,30)13(21)22/h10,13-14H,4-9H2,1-3H3/q+1
InChIKeyFGDRKLHOXQMVFB-UHFFFAOYSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.38
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium with MolForge

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Related Compounds

bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58898969
sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate
CID 58883987
1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid
CID 101241194
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate
CID 139714175
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate
CID 139714172
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate
CID 54159363
4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 58933328
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-pentan-2-yl butanedioate
CID 91742261

Frequently Asked Questions

What is the IUPAC name of [1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium?
The IUPAC name of [1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium (CID 20783134) is [1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium.
What is the SMILES notation for [1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium?
The canonical SMILES for [1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium is C[N+](C)(C)C(CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of [1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium?
The InChIKey is FGDRKLHOXQMVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F16NO4/c1-37(2,3)10(12(39)41-9-7-16(27,28)20(35,36)18(31,32)14(23)24)4-5-11(38)40-8-6-15(25,26)19(33,34)17(29,30)13(21)22/h10,13-14H,4-9H2,1-3H3/q+1.
What are the key properties of [1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium?
[1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium has a molecular weight of 646.38 g/mol, XLogP of 6.05, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium is sourced from PubChem (CID 20783134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).