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

C23H43IN2O4S — CID 57395234

IUPAC3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide
SMILESCCCCCCCCCCCC(=O)c1ncc(CCS(=O)(=O)CCC[N+](C)(C)C)o1.[I-]
InChIInChI=1S/C23H43N2O4S.HI/c1-5-6-7-8-9-10-11-12-13-15-22(26)23-24-20-21(29-23)16-19-30(27,28)18-14-17-25(2,3)4;/h20H,5-19H2,1-4H3;1H/q+1;/p-1
InChIKeyMKYHPKQYDCBHBD-UHFFFAOYSA-M
MW570.58 g/mol
LogP1.84
Rot. Bonds18

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

3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide (PubChem CID 57395234) has the molecular formula C23H43IN2O4S and a molecular weight of 570.58 g/mol. Its IUPAC name is 3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide
PubChem CID57395234
Molecular FormulaC23H43IN2O4S
Molecular Weight570.58 g/mol
Exact Mass570.20
IUPAC Name3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide
SMILESCCCCCCCCCCCC(=O)c1ncc(CCS(=O)(=O)CCC[N+](C)(C)C)o1.[I-]
InChIInChI=1S/C23H43N2O4S.HI/c1-5-6-7-8-9-10-11-12-13-15-22(26)23-24-20-21(29-23)16-19-30(27,28)18-14-17-25(2,3)4;/h20H,5-19H2,1-4H3;1H/q+1;/p-1
InChIKeyMKYHPKQYDCBHBD-UHFFFAOYSA-M
XLogP1.84
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 51.84
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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Related Compounds

1-[5-[3-[3-(Dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 56951558
1-[5-[2-[3-(Dimethylamino)propylsulfonyl]ethyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 57397006
1-[5-[2-[3-(Dimethylamino)propylsulfonyl]ethyl]-1,3-oxazol-2-yl]octan-1-one
CID 57395229
1-[5-[3-[3-(Dimethylamino)propylsulfonyl]propyl]-1,3-oxazol-2-yl]octan-1-one
CID 57402233
3-[3-(2-Dodecanoyl-1,3-oxazol-5-yl)propylsulfonyl]propyl-trimethylazanium iodide
CID 57403974
1-[5-[2-[3-(Dimethylamino)propylsulfanyl]ethyl]-1,3-oxazol-2-yl]octan-1-one
CID 57391779
1-[5-[4-[3-(Dimethylamino)propylsulfonyl]butyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 57391780
Trimethyl-[3-[2-(2-octanoyl-1,3-oxazol-5-yl)ethylsulfanyl]propyl]azanium iodide
CID 57391781
3-[5-(2-Dodecanoyl-1,3-oxazol-5-yl)pentylsulfonyl]propyl-trimethylazanium iodide
CID 57391783
1-[5-[5-[3-(Dimethylamino)propylsulfanyl]pentyl]-1,3-oxazol-2-yl]octan-1-one
CID 57393508
1-[5-[6-[3-(Dimethylamino)propylsulfonyl]hexyl]-1,3-oxazol-2-yl]dodecan-1-one
CID 57393509
Trimethyl-[3-[4-(2-octanoyl-1,3-oxazol-5-yl)butylsulfanyl]propyl]azanium iodide
CID 57393510

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide?
The IUPAC name of 3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide (CID 57395234) is 3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide.
What is the SMILES notation for 3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide?
The canonical SMILES for 3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide is CCCCCCCCCCCC(=O)c1ncc(CCS(=O)(=O)CCC[N+](C)(C)C)o1.[I-].
What is the InChIKey of 3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide?
The InChIKey is MKYHPKQYDCBHBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H43N2O4S.HI/c1-5-6-7-8-9-10-11-12-13-15-22(26)23-24-20-21(29-23)16-19-30(27,28)18-14-17-25(2,3)4;/h20H,5-19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide?
3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide has a molecular weight of 570.58 g/mol, XLogP of 1.84, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-dodecanoyl-1,3-oxazol-5-yl)ethylsulfonyl]propyl-trimethylazanium iodide is sourced from PubChem (CID 57395234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).