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

C24H39F9NO4S+ — CID 20783198

IUPAC3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium
SMILESCCCCC(CC)COC(=O)CC(SCCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H39F9NO4S/c1-6-8-10-17(7-2)16-38-19(35)15-18(39-14-9-12-34(3,4)5)20(36)37-13-11-21(25,26)22(27,28)23(29,30)24(31,32)33/h17-18H,6-16H2,1-5H3/q+1
InChIKeyNADGLTNTUMVMGH-UHFFFAOYSA-N
MW608.63 g/mol
LogP6.74
Rot. Bonds19

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

3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium (PubChem CID 20783198) has the molecular formula C24H39F9NO4S+ and a molecular weight of 608.63 g/mol. Its IUPAC name is 3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium
PubChem CID20783198
Molecular FormulaC24H39F9NO4S+
Molecular Weight608.63 g/mol
Exact Mass608.25
IUPAC Name3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium
SMILESCCCCC(CC)COC(=O)CC(SCCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H39F9NO4S/c1-6-8-10-17(7-2)16-38-19(35)15-18(39-14-9-12-34(3,4)5)20(36)37-13-11-21(25,26)22(27,28)23(29,30)24(31,32)33/h17-18H,6-16H2,1-5H3/q+1
InChIKeyNADGLTNTUMVMGH-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium?
The IUPAC name of 3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium (CID 20783198) is 3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium.
What is the SMILES notation for 3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium?
The canonical SMILES for 3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium is CCCCC(CC)COC(=O)CC(SCCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium?
The InChIKey is NADGLTNTUMVMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F9NO4S/c1-6-8-10-17(7-2)16-38-19(35)15-18(39-14-9-12-34(3,4)5)20(36)37-13-11-21(25,26)22(27,28)23(29,30)24(31,32)33/h17-18H,6-16H2,1-5H3/q+1.
What are the key properties of 3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium?
3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium has a molecular weight of 608.63 g/mol, XLogP of 6.74, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylhexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]sulfanylpropyl-trimethylazanium is sourced from PubChem (CID 20783198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).