3-octadecyl-1,3-thiazol-3-ium

C21H40NS+ — CID 18183990

IUPAC3-octadecyl-1,3-thiazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccsc1
InChIInChI=1S/C21H40NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23-21-22/h19-21H,2-18H2,1H3/q+1
InChIKeyGCFTZYIOZVQLAK-UHFFFAOYSA-N
MW338.62 g/mol
LogP7.30
Rot. Bonds17

About 3-octadecyl-1,3-thiazol-3-ium

3-octadecyl-1,3-thiazol-3-ium (PubChem CID 18183990) has the molecular formula C21H40NS+ and a molecular weight of 338.62 g/mol. Its IUPAC name is 3-octadecyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-octadecyl-1,3-thiazol-3-ium
PubChem CID18183990
Molecular FormulaC21H40NS+
Molecular Weight338.62 g/mol
Exact Mass338.29
IUPAC Name3-octadecyl-1,3-thiazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccsc1
InChIInChI=1S/C21H40NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23-21-22/h19-21H,2-18H2,1H3/q+1
InChIKeyGCFTZYIOZVQLAK-UHFFFAOYSA-N
XLogP7.30
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.62
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-dodecyl-1,3-thiazol-3-ium
CID 4247499
3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium
CID 70484290
2-[6-(1,3-thiazol-3-ium-3-yl)hexanoyloxymethyl]prop-2-enyl hexadecanoate bromide
CID 67936937
3-(2-heptadecylicosyl)-1,3-thiazol-3-ium chloride
CID 24812490
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine
CID 10101449
4-(1,3-thiazol-3-ium-3-yl)butanenitrile
CID 54543815
3-[5-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]pentyl]-1,3-thiazol-3-ium
CID 19983307
3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 88528061

Frequently Asked Questions

What is the IUPAC name of 3-octadecyl-1,3-thiazol-3-ium?
The IUPAC name of 3-octadecyl-1,3-thiazol-3-ium (CID 18183990) is 3-octadecyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-octadecyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-octadecyl-1,3-thiazol-3-ium is CCCCCCCCCCCCCCCCCC[n+]1ccsc1.
What is the InChIKey of 3-octadecyl-1,3-thiazol-3-ium?
The InChIKey is GCFTZYIOZVQLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-23-21-22/h19-21H,2-18H2,1H3/q+1.
What are the key properties of 3-octadecyl-1,3-thiazol-3-ium?
3-octadecyl-1,3-thiazol-3-ium has a molecular weight of 338.62 g/mol, XLogP of 7.30, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecyl-1,3-thiazol-3-ium is sourced from PubChem (CID 18183990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).