3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide

C27H51IN2O2S — CID 57395230

IUPAC3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCCCSCCC[N+](C)(C)C)o1.[I-]
InChIInChI=1S/C27H51N2O2S.HI/c1-5-6-7-8-9-10-11-12-16-20-26(30)27-28-24-25(31-27)19-15-13-14-17-22-32-23-18-21-29(2,3)4;/h24H,5-23H2,1-4H3;1H/q+1;/p-1
InChIKeyJJIUGZXRTKQERO-UHFFFAOYSA-M
MW594.69 g/mol
LogP4.71
Rot. Bonds22

About 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide

3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide (PubChem CID 57395230) has the molecular formula C27H51IN2O2S and a molecular weight of 594.69 g/mol. Its IUPAC name is 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide
PubChem CID57395230
Molecular FormulaC27H51IN2O2S
Molecular Weight594.69 g/mol
Exact Mass594.27
IUPAC Name3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCCCSCCC[N+](C)(C)C)o1.[I-]
InChIInChI=1S/C27H51N2O2S.HI/c1-5-6-7-8-9-10-11-12-16-20-26(30)27-28-24-25(31-27)19-15-13-14-17-22-32-23-18-21-29(2,3)4;/h24H,5-23H2,1-4H3;1H/q+1;/p-1
InChIKeyJJIUGZXRTKQERO-UHFFFAOYSA-M
XLogP4.71
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide?
The IUPAC name of 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide (CID 57395230) is 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide.
What is the SMILES notation for 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide?
The canonical SMILES for 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide is CCCCCCCCCCCC(=O)c1ncc(CCCCCCSCCC[N+](C)(C)C)o1.[I-].
What is the InChIKey of 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide?
The InChIKey is JJIUGZXRTKQERO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H51N2O2S.HI/c1-5-6-7-8-9-10-11-12-16-20-26(30)27-28-24-25(31-27)19-15-13-14-17-22-32-23-18-21-29(2,3)4;/h24H,5-23H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide?
3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide has a molecular weight of 594.69 g/mol, XLogP of 4.71, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl-trimethylazanium iodide is sourced from PubChem (CID 57395230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).