trimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide

C23H43IN2O2S — CID 57395232

IUPACtrimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide
SMILESCCCCCCCC(=O)c1ncc(CCCCCCSCCC[N+](C)(C)C)o1.[I-]
InChIInChI=1S/C23H43N2O2S.HI/c1-5-6-7-8-12-16-22(26)23-24-20-21(27-23)15-11-9-10-13-18-28-19-14-17-25(2,3)4;/h20H,5-19H2,1-4H3;1H/q+1;/p-1
InChIKeyPXBDVUIPLIAMCQ-UHFFFAOYSA-M
MW538.58 g/mol
LogP3.15
Rot. Bonds18

About trimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide

trimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide (PubChem CID 57395232) has the molecular formula C23H43IN2O2S and a molecular weight of 538.58 g/mol. Its IUPAC name is trimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide
PubChem CID57395232
Molecular FormulaC23H43IN2O2S
Molecular Weight538.58 g/mol
Exact Mass538.21
IUPAC Nametrimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide
SMILESCCCCCCCC(=O)c1ncc(CCCCCCSCCC[N+](C)(C)C)o1.[I-]
InChIInChI=1S/C23H43N2O2S.HI/c1-5-6-7-8-12-16-22(26)23-24-20-21(27-23)15-11-9-10-13-18-28-19-14-17-25(2,3)4;/h20H,5-19H2,1-4H3;1H/q+1;/p-1
InChIKeyPXBDVUIPLIAMCQ-UHFFFAOYSA-M
XLogP3.15
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 53.15
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 trimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide?
The IUPAC name of trimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide (CID 57395232) is trimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide?
The canonical SMILES for trimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide is CCCCCCCC(=O)c1ncc(CCCCCCSCCC[N+](C)(C)C)o1.[I-].
What is the InChIKey of trimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide?
The InChIKey is PXBDVUIPLIAMCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H43N2O2S.HI/c1-5-6-7-8-12-16-22(26)23-24-20-21(27-23)15-11-9-10-13-18-28-19-14-17-25(2,3)4;/h20H,5-19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide?
trimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide has a molecular weight of 538.58 g/mol, XLogP of 3.15, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[6-(2-octanoyl-1,3-oxazol-5-yl)hexylsulfanyl]propyl]azanium iodide is sourced from PubChem (CID 57395232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).