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

C26H49N2O4S+ — CID 57391784

IUPAC3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCC[N+](C)(C)C)o1
InChIInChI=1S/C26H49N2O4S/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/q+1
InChIKeyHJXVBWLYHWCJKZ-UHFFFAOYSA-N
MW485.76 g/mol
LogP6.00
Rot. Bonds21

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

3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium (PubChem CID 57391784) has the molecular formula C26H49N2O4S+ and a molecular weight of 485.76 g/mol. Its IUPAC name is 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium
PubChem CID57391784
Molecular FormulaC26H49N2O4S+
Molecular Weight485.76 g/mol
Exact Mass485.34
IUPAC Name3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCC[N+](C)(C)C)o1
InChIInChI=1S/C26H49N2O4S/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/q+1
InChIKeyHJXVBWLYHWCJKZ-UHFFFAOYSA-N
XLogP6.00
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-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-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium?
The IUPAC name of 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium (CID 57391784) is 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium.
What is the SMILES notation for 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium?
The canonical SMILES for 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium is CCCCCCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCC[N+](C)(C)C)o1.
What is the InChIKey of 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium?
The InChIKey is HJXVBWLYHWCJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N2O4S/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/q+1.
What are the key properties of 3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium?
3-[5-(2-dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium has a molecular weight of 485.76 g/mol, XLogP of 6.00, 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 is sourced from PubChem (CID 57391784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).