3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium

C27H51N2O4S+ — CID 57402240

IUPAC3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCCCS(=O)(=O)CCC[N+](C)(C)C)o1
InChIInChI=1S/C27H51N2O4S/c1-5-6-7-8-9-10-11-12-16-20-26(30)27-28-24-25(33-27)19-15-13-14-17-22-34(31,32)23-18-21-29(2,3)4/h24H,5-23H2,1-4H3/q+1
InChIKeyKHGVIBOLOKMZPL-UHFFFAOYSA-N
MW499.78 g/mol
LogP6.39
Rot. Bonds22

About 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium

3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium (PubChem CID 57402240) has the molecular formula C27H51N2O4S+ and a molecular weight of 499.78 g/mol. Its IUPAC name is 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium
PubChem CID57402240
Molecular FormulaC27H51N2O4S+
Molecular Weight499.78 g/mol
Exact Mass499.36
IUPAC Name3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium
SMILESCCCCCCCCCCCC(=O)c1ncc(CCCCCCS(=O)(=O)CCC[N+](C)(C)C)o1
InChIInChI=1S/C27H51N2O4S/c1-5-6-7-8-9-10-11-12-16-20-26(30)27-28-24-25(33-27)19-15-13-14-17-22-34(31,32)23-18-21-29(2,3)4/h24H,5-23H2,1-4H3/q+1
InChIKeyKHGVIBOLOKMZPL-UHFFFAOYSA-N
XLogP6.39
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 56.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium?
The IUPAC name of 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium (CID 57402240) is 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium.
What is the SMILES notation for 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium?
The canonical SMILES for 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium is CCCCCCCCCCCC(=O)c1ncc(CCCCCCS(=O)(=O)CCC[N+](C)(C)C)o1.
What is the InChIKey of 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium?
The InChIKey is KHGVIBOLOKMZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N2O4S/c1-5-6-7-8-9-10-11-12-16-20-26(30)27-28-24-25(33-27)19-15-13-14-17-22-34(31,32)23-18-21-29(2,3)4/h24H,5-23H2,1-4H3/q+1.
What are the key properties of 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium?
3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium has a molecular weight of 499.78 g/mol, XLogP of 6.39, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-dodecanoyl-1,3-oxazol-5-yl)hexylsulfonyl]propyl-trimethylazanium is sourced from PubChem (CID 57402240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).