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

C20H28ClNO4S — CID 25108314

IUPAC3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium perchlorate
SMILESCC(C)c1cccc(C(C)C)c1-[n+]1csc2c1CCCCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H28NS.ClHO4/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;2-1(3,4)5/h8-10,13-15H,5-7,11-12H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKFZZMNXIPAZYPN-UHFFFAOYSA-M
MW413.97 g/mol
LogP0.78
Rot. Bonds3

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

3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium perchlorate (PubChem CID 25108314) has the molecular formula C20H28ClNO4S and a molecular weight of 413.97 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 perchlorate.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium perchlorate
PubChem CID25108314
Molecular FormulaC20H28ClNO4S
Molecular Weight413.97 g/mol
Exact Mass413.14
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium perchlorate
SMILESCC(C)c1cccc(C(C)C)c1-[n+]1csc2c1CCCCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H28NS.ClHO4/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;2-1(3,4)5/h8-10,13-15H,5-7,11-12H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKFZZMNXIPAZYPN-UHFFFAOYSA-M
XLogP0.78
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 perchlorate?
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 perchlorate (CID 25108314) is 3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium perchlorate.
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 perchlorate?
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 perchlorate is CC(C)c1cccc(C(C)C)c1-[n+]1csc2c1CCCCC2.[O-][Cl+3]([O-])([O-])[O-].
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 perchlorate?
The InChIKey is KFZZMNXIPAZYPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H28NS.ClHO4/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;2-1(3,4)5/h8-10,13-15H,5-7,11-12H2,1-4H3;(H,2,3,4,5)/q+1;/p-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 perchlorate?
3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium perchlorate has a molecular weight of 413.97 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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 perchlorate is sourced from PubChem (CID 25108314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).