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

C24H45IN2O4S — CID 57403974

IUPAC3-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCC[N+](C)(C)C)o1.[I-]
InChIInChI=1S/C24H45N2O4S.HI/c1-5-6-7-8-9-10-11-12-13-17-23(27)24-25-21-22(30-24)16-14-19-31(28,29)20-15-18-26(2,3)4;/h21H,5-20H2,1-4H3;1H/q+1;/p-1
InChIKeyNGHFWLRDSUSWMI-UHFFFAOYSA-M
MW584.61 g/mol
LogP2.23
Rot. Bonds19

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

3-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide (PubChem CID 57403974) has the molecular formula C24H45IN2O4S and a molecular weight of 584.61 g/mol. Its IUPAC name is 3-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide
PubChem CID57403974
Molecular FormulaC24H45IN2O4S
Molecular Weight584.61 g/mol
Exact Mass584.21
IUPAC Name3-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCC[N+](C)(C)C)o1.[I-]
InChIInChI=1S/C24H45N2O4S.HI/c1-5-6-7-8-9-10-11-12-13-17-23(27)24-25-21-22(30-24)16-14-19-31(28,29)20-15-18-26(2,3)4;/h21H,5-20H2,1-4H3;1H/q+1;/p-1
InChIKeyNGHFWLRDSUSWMI-UHFFFAOYSA-M
XLogP2.23
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.61
LogP ≤ 52.23
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-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide?
The IUPAC name of 3-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide (CID 57403974) is 3-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide.
What is the SMILES notation for 3-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide?
The canonical SMILES for 3-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide is CCCCCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCC[N+](C)(C)C)o1.[I-].
What is the InChIKey of 3-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide?
The InChIKey is NGHFWLRDSUSWMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H45N2O4S.HI/c1-5-6-7-8-9-10-11-12-13-17-23(27)24-25-21-22(30-24)16-14-19-31(28,29)20-15-18-26(2,3)4;/h21H,5-20H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide?
3-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide has a molecular weight of 584.61 g/mol, XLogP of 2.23, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide is sourced from PubChem (CID 57403974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).