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

C11H20NS+ — CID 91425404

IUPAC2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium
SMILESCCCCC[s+]1c(C)nc(C)c1C
InChIInChI=1S/C11H20NS/c1-5-6-7-8-13-10(3)9(2)12-11(13)4/h5-8H2,1-4H3/q+1
InChIKeyABSSYCUQYPDMIQ-UHFFFAOYSA-N
MW198.35 g/mol
LogP3.95
Rot. Bonds4

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

2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium (PubChem CID 91425404) has the molecular formula C11H20NS+ and a molecular weight of 198.35 g/mol. Its IUPAC name is 2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium.

Molecular Properties

Compound Name2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium
PubChem CID91425404
Molecular FormulaC11H20NS+
Molecular Weight198.35 g/mol
Exact Mass198.13
IUPAC Name2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium
SMILESCCCCC[s+]1c(C)nc(C)c1C
InChIInChI=1S/C11H20NS/c1-5-6-7-8-13-10(3)9(2)12-11(13)4/h5-8H2,1-4H3/q+1
InChIKeyABSSYCUQYPDMIQ-UHFFFAOYSA-N
XLogP3.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.95
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 2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium?
The IUPAC name of 2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium (CID 91425404) is 2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium.
What is the SMILES notation for 2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium?
The canonical SMILES for 2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium is CCCCC[s+]1c(C)nc(C)c1C.
What is the InChIKey of 2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium?
The InChIKey is ABSSYCUQYPDMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NS/c1-5-6-7-8-13-10(3)9(2)12-11(13)4/h5-8H2,1-4H3/q+1.
What are the key properties of 2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium?
2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium has a molecular weight of 198.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-1-pentyl-1,3-thiazol-1-ium is sourced from PubChem (CID 91425404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).