2,5-dimethyl-3-octyl-1,3-thiazol-3-ium

C13H24NS+ — CID 14209312

IUPAC2,5-dimethyl-3-octyl-1,3-thiazol-3-ium
SMILESCCCCCCCC[n+]1cc(C)sc1C
InChIInChI=1S/C13H24NS/c1-4-5-6-7-8-9-10-14-11-12(2)15-13(14)3/h11H,4-10H2,1-3H3/q+1
InChIKeyNVSSFTMNYIQZGF-UHFFFAOYSA-N
MW226.41 g/mol
LogP4.01
Rot. Bonds7

About 2,5-dimethyl-3-octyl-1,3-thiazol-3-ium

2,5-dimethyl-3-octyl-1,3-thiazol-3-ium (PubChem CID 14209312) has the molecular formula C13H24NS+ and a molecular weight of 226.41 g/mol. Its IUPAC name is 2,5-dimethyl-3-octyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2,5-dimethyl-3-octyl-1,3-thiazol-3-ium
PubChem CID14209312
Molecular FormulaC13H24NS+
Molecular Weight226.41 g/mol
Exact Mass226.16
IUPAC Name2,5-dimethyl-3-octyl-1,3-thiazol-3-ium
SMILESCCCCCCCC[n+]1cc(C)sc1C
InChIInChI=1S/C13H24NS/c1-4-5-6-7-8-9-10-14-11-12(2)15-13(14)3/h11H,4-10H2,1-3H3/q+1
InChIKeyNVSSFTMNYIQZGF-UHFFFAOYSA-N
XLogP4.01
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-octyl-1,3-thiazol-3-ium?
The IUPAC name of 2,5-dimethyl-3-octyl-1,3-thiazol-3-ium (CID 14209312) is 2,5-dimethyl-3-octyl-1,3-thiazol-3-ium.
What is the SMILES notation for 2,5-dimethyl-3-octyl-1,3-thiazol-3-ium?
The canonical SMILES for 2,5-dimethyl-3-octyl-1,3-thiazol-3-ium is CCCCCCCC[n+]1cc(C)sc1C.
What is the InChIKey of 2,5-dimethyl-3-octyl-1,3-thiazol-3-ium?
The InChIKey is NVSSFTMNYIQZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24NS/c1-4-5-6-7-8-9-10-14-11-12(2)15-13(14)3/h11H,4-10H2,1-3H3/q+1.
What are the key properties of 2,5-dimethyl-3-octyl-1,3-thiazol-3-ium?
2,5-dimethyl-3-octyl-1,3-thiazol-3-ium has a molecular weight of 226.41 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-octyl-1,3-thiazol-3-ium is sourced from PubChem (CID 14209312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).