3-dodecyl-1,3-thiazol-3-ium

C15H28NS+ — CID 4247499

IUPAC3-dodecyl-1,3-thiazol-3-ium
SMILESCCCCCCCCCCCC[n+]1ccsc1
InChIInChI=1S/C15H28NS/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17-15-16/h13-15H,2-12H2,1H3/q+1
InChIKeyACUNODBBUMJDME-UHFFFAOYSA-N
MW254.46 g/mol
LogP4.96
Rot. Bonds11

About 3-dodecyl-1,3-thiazol-3-ium

3-dodecyl-1,3-thiazol-3-ium (PubChem CID 4247499) has the molecular formula C15H28NS+ and a molecular weight of 254.46 g/mol. Its IUPAC name is 3-dodecyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-dodecyl-1,3-thiazol-3-ium
PubChem CID4247499
Molecular FormulaC15H28NS+
Molecular Weight254.46 g/mol
Exact Mass254.19
IUPAC Name3-dodecyl-1,3-thiazol-3-ium
SMILESCCCCCCCCCCCC[n+]1ccsc1
InChIInChI=1S/C15H28NS/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17-15-16/h13-15H,2-12H2,1H3/q+1
InChIKeyACUNODBBUMJDME-UHFFFAOYSA-N
XLogP4.96
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 54.96
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-octadecyl-1,3-thiazol-3-ium
CID 18183990
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-dodecyl-1,3-thiazol-3-ium?
The IUPAC name of 3-dodecyl-1,3-thiazol-3-ium (CID 4247499) is 3-dodecyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-dodecyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-dodecyl-1,3-thiazol-3-ium is CCCCCCCCCCCC[n+]1ccsc1.
What is the InChIKey of 3-dodecyl-1,3-thiazol-3-ium?
The InChIKey is ACUNODBBUMJDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28NS/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17-15-16/h13-15H,2-12H2,1H3/q+1.
What are the key properties of 3-dodecyl-1,3-thiazol-3-ium?
3-dodecyl-1,3-thiazol-3-ium has a molecular weight of 254.46 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-1,3-thiazol-3-ium is sourced from PubChem (CID 4247499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).