4-methyl-2,6-dipropylpyrylium perchlorate

C12H19ClO5 — CID 15829105

IUPAC4-methyl-2,6-dipropylpyrylium perchlorate
SMILESCCCc1cc(C)cc(CCC)[o+]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H19O.ClHO4/c1-4-6-11-8-10(3)9-12(13-11)7-5-2;2-1(3,4)5/h8-9H,4-7H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIBPXSCGJBIWFMZ-UHFFFAOYSA-M
MW278.73 g/mol
LogP-0.98
Rot. Bonds4

About 4-methyl-2,6-dipropylpyrylium perchlorate

4-methyl-2,6-dipropylpyrylium perchlorate (PubChem CID 15829105) has the molecular formula C12H19ClO5 and a molecular weight of 278.73 g/mol. Its IUPAC name is 4-methyl-2,6-dipropylpyrylium perchlorate.

Molecular Properties

Compound Name4-methyl-2,6-dipropylpyrylium perchlorate
PubChem CID15829105
Molecular FormulaC12H19ClO5
Molecular Weight278.73 g/mol
Exact Mass278.09
IUPAC Name4-methyl-2,6-dipropylpyrylium perchlorate
SMILESCCCc1cc(C)cc(CCC)[o+]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H19O.ClHO4/c1-4-6-11-8-10(3)9-12(13-11)7-5-2;2-1(3,4)5/h8-9H,4-7H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIBPXSCGJBIWFMZ-UHFFFAOYSA-M
XLogP-0.98
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 5-0.98
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-methyl-2,6-dipropylpyrylium perchlorate?
The IUPAC name of 4-methyl-2,6-dipropylpyrylium perchlorate (CID 15829105) is 4-methyl-2,6-dipropylpyrylium perchlorate.
What is the SMILES notation for 4-methyl-2,6-dipropylpyrylium perchlorate?
The canonical SMILES for 4-methyl-2,6-dipropylpyrylium perchlorate is CCCc1cc(C)cc(CCC)[o+]1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-methyl-2,6-dipropylpyrylium perchlorate?
The InChIKey is IBPXSCGJBIWFMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19O.ClHO4/c1-4-6-11-8-10(3)9-12(13-11)7-5-2;2-1(3,4)5/h8-9H,4-7H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-methyl-2,6-dipropylpyrylium perchlorate?
4-methyl-2,6-dipropylpyrylium perchlorate has a molecular weight of 278.73 g/mol, XLogP of -0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-dipropylpyrylium perchlorate is sourced from PubChem (CID 15829105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).