2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium

C18H24NS+ — CID 140964528

IUPAC2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium
SMILESCc1ccccc1-[n+]1c(C2CCCCC2)sc(C)c1C
InChIInChI=1S/C18H24NS/c1-13-9-7-8-12-17(13)19-14(2)15(3)20-18(19)16-10-5-4-6-11-16/h7-9,12,16H,4-6,10-11H2,1-3H3/q+1
InChIKeyWXOVNIOZYQODMI-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.00
Rot. Bonds2

About 2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium

2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium (PubChem CID 140964528) has the molecular formula C18H24NS+ and a molecular weight of 286.46 g/mol. Its IUPAC name is 2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium
PubChem CID140964528
Molecular FormulaC18H24NS+
Molecular Weight286.46 g/mol
Exact Mass286.16
IUPAC Name2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium
SMILESCc1ccccc1-[n+]1c(C2CCCCC2)sc(C)c1C
InChIInChI=1S/C18H24NS/c1-13-9-7-8-12-17(13)19-14(2)15(3)20-18(19)16-10-5-4-6-11-16/h7-9,12,16H,4-6,10-11H2,1-3H3/q+1
InChIKeyWXOVNIOZYQODMI-UHFFFAOYSA-N
XLogP5.00
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 55.00
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 2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium?
The IUPAC name of 2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium (CID 140964528) is 2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium.
What is the SMILES notation for 2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium?
The canonical SMILES for 2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium is Cc1ccccc1-[n+]1c(C2CCCCC2)sc(C)c1C.
What is the InChIKey of 2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium?
The InChIKey is WXOVNIOZYQODMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24NS/c1-13-9-7-8-12-17(13)19-14(2)15(3)20-18(19)16-10-5-4-6-11-16/h7-9,12,16H,4-6,10-11H2,1-3H3/q+1.
What are the key properties of 2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium?
2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium has a molecular weight of 286.46 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium is sourced from PubChem (CID 140964528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).