1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium

C12H22NS+ — CID 90736826

IUPAC1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium
SMILESCCCCCC[s+]1c(C)nc(C)c1C
InChIInChI=1S/C12H22NS/c1-5-6-7-8-9-14-11(3)10(2)13-12(14)4/h5-9H2,1-4H3/q+1
InChIKeyVANGXMRQUGZVGL-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.34
Rot. Bonds5

About 1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium

1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium (PubChem CID 90736826) has the molecular formula C12H22NS+ and a molecular weight of 212.38 g/mol. Its IUPAC name is 1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium.

Molecular Properties

Compound Name1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium
PubChem CID90736826
Molecular FormulaC12H22NS+
Molecular Weight212.38 g/mol
Exact Mass212.15
IUPAC Name1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium
SMILESCCCCCC[s+]1c(C)nc(C)c1C
InChIInChI=1S/C12H22NS/c1-5-6-7-8-9-14-11(3)10(2)13-12(14)4/h5-9H2,1-4H3/q+1
InChIKeyVANGXMRQUGZVGL-UHFFFAOYSA-N
XLogP4.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
The IUPAC name of 1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium (CID 90736826) is 1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium.
What is the SMILES notation for 1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
The canonical SMILES for 1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium is CCCCCC[s+]1c(C)nc(C)c1C.
What is the InChIKey of 1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
The InChIKey is VANGXMRQUGZVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NS/c1-5-6-7-8-9-14-11(3)10(2)13-12(14)4/h5-9H2,1-4H3/q+1.
What are the key properties of 1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium?
1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium has a molecular weight of 212.38 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2,4,5-trimethyl-1,3-thiazol-1-ium is sourced from PubChem (CID 90736826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).