4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate

C17H23ClO5 — CID 45048323

IUPAC4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)cc(C)[o+]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H23O.ClHO4/c1-11-3-16(4-12(2)18-11)17-8-13-5-14(9-17)7-15(6-13)10-17;2-1(3,4)5/h3-4,13-15H,5-10H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyAQGLIRFTHWBPHS-UHFFFAOYSA-M
MW342.82 g/mol
LogP-0.11
Rot. Bonds1

About 4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate

4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate (PubChem CID 45048323) has the molecular formula C17H23ClO5 and a molecular weight of 342.82 g/mol. Its IUPAC name is 4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate.

Molecular Properties

Compound Name4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate
PubChem CID45048323
Molecular FormulaC17H23ClO5
Molecular Weight342.82 g/mol
Exact Mass342.12
IUPAC Name4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)cc(C)[o+]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H23O.ClHO4/c1-11-3-16(4-12(2)18-11)17-8-13-5-14(9-17)7-15(6-13)10-17;2-1(3,4)5/h3-4,13-15H,5-10H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyAQGLIRFTHWBPHS-UHFFFAOYSA-M
XLogP-0.11
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate?
The IUPAC name of 4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate (CID 45048323) is 4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate.
What is the SMILES notation for 4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate?
The canonical SMILES for 4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate is Cc1cc(C23CC4CC(CC(C4)C2)C3)cc(C)[o+]1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate?
The InChIKey is AQGLIRFTHWBPHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23O.ClHO4/c1-11-3-16(4-12(2)18-11)17-8-13-5-14(9-17)7-15(6-13)10-17;2-1(3,4)5/h3-4,13-15H,5-10H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate?
4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate has a molecular weight of 342.82 g/mol, XLogP of -0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2,6-dimethylpyrylium perchlorate is sourced from PubChem (CID 45048323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).