3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium

C17H24NS+ — CID 15319780

IUPAC3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium
SMILESCc1sc[n+](-c2c(C(C)C)cccc2C(C)C)c1C
InChIInChI=1S/C17H24NS/c1-11(2)15-8-7-9-16(12(3)4)17(15)18-10-19-14(6)13(18)5/h7-12H,1-6H3/q+1
InChIKeyBPTRLBGVJVSISF-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.89
Rot. Bonds3

About 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium

3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium (PubChem CID 15319780) has the molecular formula C17H24NS+ and a molecular weight of 274.45 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium
PubChem CID15319780
Molecular FormulaC17H24NS+
Molecular Weight274.45 g/mol
Exact Mass274.16
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium
SMILESCc1sc[n+](-c2c(C(C)C)cccc2C(C)C)c1C
InChIInChI=1S/C17H24NS/c1-11(2)15-8-7-9-16(12(3)4)17(15)18-10-19-14(6)13(18)5/h7-12H,1-6H3/q+1
InChIKeyBPTRLBGVJVSISF-UHFFFAOYSA-N
XLogP4.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium (CID 15319780) is 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium is Cc1sc[n+](-c2c(C(C)C)cccc2C(C)C)c1C.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium?
The InChIKey is BPTRLBGVJVSISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24NS/c1-11(2)15-8-7-9-16(12(3)4)17(15)18-10-19-14(6)13(18)5/h7-12H,1-6H3/q+1.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium?
3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium has a molecular weight of 274.45 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazol-3-ium is sourced from PubChem (CID 15319780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).