3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium

C17H22NS+ — CID 44521877

IUPAC3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium
SMILESCc1cc(C)c(-[n+]2csc3c2CCCCC3)c(C)c1
InChIInChI=1S/C17H22NS/c1-12-9-13(2)17(14(3)10-12)18-11-19-16-8-6-4-5-7-15(16)18/h9-11H,4-8H2,1-3H3/q+1
InChIKeyIRJLJZCXBCKFMB-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.22
Rot. Bonds1

About 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium

3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium (PubChem CID 44521877) has the molecular formula C17H22NS+ and a molecular weight of 272.44 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium
PubChem CID44521877
Molecular FormulaC17H22NS+
Molecular Weight272.44 g/mol
Exact Mass272.15
IUPAC Name3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium
SMILESCc1cc(C)c(-[n+]2csc3c2CCCCC3)c(C)c1
InChIInChI=1S/C17H22NS/c1-12-9-13(2)17(14(3)10-12)18-11-19-16-8-6-4-5-7-15(16)18/h9-11H,4-8H2,1-3H3/q+1
InChIKeyIRJLJZCXBCKFMB-UHFFFAOYSA-N
XLogP4.22
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.22
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-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium?
The IUPAC name of 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium (CID 44521877) is 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium is Cc1cc(C)c(-[n+]2csc3c2CCCCC3)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium?
The InChIKey is IRJLJZCXBCKFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NS/c1-12-9-13(2)17(14(3)10-12)18-11-19-16-8-6-4-5-7-15(16)18/h9-11H,4-8H2,1-3H3/q+1.
What are the key properties of 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium?
3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium has a molecular weight of 272.44 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium is sourced from PubChem (CID 44521877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).