2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium

C23H37F9NO4S+ — CID 20783154

IUPAC2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium
SMILESCCCCC(CC)COC(=O)CC(SCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H37F9NO4S/c1-6-8-9-16(7-2)15-37-18(34)14-17(38-13-11-33(3,4)5)19(35)36-12-10-20(24,25)21(26,27)22(28,29)23(30,31)32/h16-17H,6-15H2,1-5H3/q+1
InChIKeyPJHMSTRMRZCEGT-UHFFFAOYSA-N
MW594.60 g/mol
LogP6.35
Rot. Bonds18

About 2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium

2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium (PubChem CID 20783154) has the molecular formula C23H37F9NO4S+ and a molecular weight of 594.60 g/mol. Its IUPAC name is 2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium
PubChem CID20783154
Molecular FormulaC23H37F9NO4S+
Molecular Weight594.60 g/mol
Exact Mass594.23
IUPAC Name2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium
SMILESCCCCC(CC)COC(=O)CC(SCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H37F9NO4S/c1-6-8-9-16(7-2)15-37-18(34)14-17(38-13-11-33(3,4)5)19(35)36-12-10-20(24,25)21(26,27)22(28,29)23(30,31)32/h16-17H,6-15H2,1-5H3/q+1
InChIKeyPJHMSTRMRZCEGT-UHFFFAOYSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium?
The IUPAC name of 2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium (CID 20783154) is 2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium.
What is the SMILES notation for 2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium?
The canonical SMILES for 2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium is CCCCC(CC)COC(=O)CC(SCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium?
The InChIKey is PJHMSTRMRZCEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F9NO4S/c1-6-8-9-16(7-2)15-37-18(34)14-17(38-13-11-33(3,4)5)19(35)36-12-10-20(24,25)21(26,27)22(28,29)23(30,31)32/h16-17H,6-15H2,1-5H3/q+1.
What are the key properties of 2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium?
2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium has a molecular weight of 594.60 g/mol, XLogP of 6.35, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium is sourced from PubChem (CID 20783154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).