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

C20H28NS+ — CID 25108315

IUPAC3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium
SMILESCC(C)c1cccc(C(C)C)c1-[n+]1csc2c1CCCCC2
InChIInChI=1S/C20H28NS/c1-14(2)16-9-8-10-17(15(3)4)20(16)21-13-22-19-12-7-5-6-11-18(19)21/h8-10,13-15H,5-7,11-12H2,1-4H3/q+1
InChIKeyXRZSJHYXCRWPRI-UHFFFAOYSA-N
MW314.52 g/mol
LogP5.54
Rot. Bonds3

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

3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium (PubChem CID 25108315) has the molecular formula C20H28NS+ and a molecular weight of 314.52 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium
PubChem CID25108315
Molecular FormulaC20H28NS+
Molecular Weight314.52 g/mol
Exact Mass314.19
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium
SMILESCC(C)c1cccc(C(C)C)c1-[n+]1csc2c1CCCCC2
InChIInChI=1S/C20H28NS/c1-14(2)16-9-8-10-17(15(3)4)20(16)21-13-22-19-12-7-5-6-11-18(19)21/h8-10,13-15H,5-7,11-12H2,1-4H3/q+1
InChIKeyXRZSJHYXCRWPRI-UHFFFAOYSA-N
XLogP5.54
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.54
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]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium (CID 25108315) is 3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium is CC(C)c1cccc(C(C)C)c1-[n+]1csc2c1CCCCC2.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium?
The InChIKey is XRZSJHYXCRWPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NS/c1-14(2)16-9-8-10-17(15(3)4)20(16)21-13-22-19-12-7-5-6-11-18(19)21/h8-10,13-15H,5-7,11-12H2,1-4H3/q+1.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium?
3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium has a molecular weight of 314.52 g/mol, XLogP of 5.54, 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]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium is sourced from PubChem (CID 25108315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).