3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium

C25H47N2O4S+ — CID 57398763

IUPAC3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCS(=O)(=O)CCC[N+](C)(C)C)o1
InChIInChI=1S/C25H47N2O4S/c1-5-6-7-8-9-10-11-12-13-18-24(28)25-26-22-23(31-25)17-14-15-20-32(29,30)21-16-19-27(2,3)4/h22H,5-21H2,1-4H3/q+1
InChIKeyAVWKCJNQKKTENE-UHFFFAOYSA-N
MW471.73 g/mol
LogP5.61
Rot. Bonds20

About 3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium

3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium (PubChem CID 57398763) has the molecular formula C25H47N2O4S+ and a molecular weight of 471.73 g/mol. Its IUPAC name is 3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium
PubChem CID57398763
Molecular FormulaC25H47N2O4S+
Molecular Weight471.73 g/mol
Exact Mass471.33
IUPAC Name3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCS(=O)(=O)CCC[N+](C)(C)C)o1
InChIInChI=1S/C25H47N2O4S/c1-5-6-7-8-9-10-11-12-13-18-24(28)25-26-22-23(31-25)17-14-15-20-32(29,30)21-16-19-27(2,3)4/h22H,5-21H2,1-4H3/q+1
InChIKeyAVWKCJNQKKTENE-UHFFFAOYSA-N
XLogP5.61
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 55.61
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-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]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-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium?
The IUPAC name of 3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium (CID 57398763) is 3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium?
The canonical SMILES for 3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium is CCCCCCCCCCCC(=O)c1ncc(CCCCS(=O)(=O)CCC[N+](C)(C)C)o1.
What is the InChIKey of 3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium?
The InChIKey is AVWKCJNQKKTENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N2O4S/c1-5-6-7-8-9-10-11-12-13-18-24(28)25-26-22-23(31-25)17-14-15-20-32(29,30)21-16-19-27(2,3)4/h22H,5-21H2,1-4H3/q+1.
What are the key properties of 3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium?
3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium has a molecular weight of 471.73 g/mol, XLogP of 5.61, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-dodecanoyl-1,3-oxazol-5-yl)butylsulfonyl]propyl-trimethylazanium is sourced from PubChem (CID 57398763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).