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

C26H49IN2O4S — CID 57391783

IUPAC3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCC[N+](C)(C)C)o1.[I-]
InChIInChI=1S/C26H49N2O4S.HI/c1-5-6-7-8-9-10-11-12-15-19-25(29)26-27-23-24(32-26)18-14-13-16-21-33(30,31)22-17-20-28(2,3)4;/h23H,5-22H2,1-4H3;1H/q+1;/p-1
InChIKeyUQOPYQUBQBUDQJ-UHFFFAOYSA-M
MW612.66 g/mol
LogP3.01
Rot. Bonds21

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

3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide (PubChem CID 57391783) has the molecular formula C26H49IN2O4S and a molecular weight of 612.66 g/mol. Its IUPAC name is 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide
PubChem CID57391783
Molecular FormulaC26H49IN2O4S
Molecular Weight612.66 g/mol
Exact Mass612.25
IUPAC Name3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCC[N+](C)(C)C)o1.[I-]
InChIInChI=1S/C26H49N2O4S.HI/c1-5-6-7-8-9-10-11-12-15-19-25(29)26-27-23-24(32-26)18-14-13-16-21-33(30,31)22-17-20-28(2,3)4;/h23H,5-22H2,1-4H3;1H/q+1;/p-1
InChIKeyUQOPYQUBQBUDQJ-UHFFFAOYSA-M
XLogP3.01
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.66
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide?
The IUPAC name of 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide (CID 57391783) is 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide.
What is the SMILES notation for 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide?
The canonical SMILES for 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide is CCCCCCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCC[N+](C)(C)C)o1.[I-].
What is the InChIKey of 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide?
The InChIKey is UQOPYQUBQBUDQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H49N2O4S.HI/c1-5-6-7-8-9-10-11-12-15-19-25(29)26-27-23-24(32-26)18-14-13-16-21-33(30,31)22-17-20-28(2,3)4;/h23H,5-22H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide?
3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide has a molecular weight of 612.66 g/mol, XLogP of 3.01, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide is sourced from PubChem (CID 57391783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).