1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium

C12H15Cl3NO+ — CID 13378840

IUPAC1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium
SMILESCc1cc(=[N+]2CCCCC2)cc(C(Cl)(Cl)Cl)o1
InChIInChI=1S/C12H15Cl3NO/c1-9-7-10(16-5-3-2-4-6-16)8-11(17-9)12(13,14)15/h7-8H,2-6H2,1H3/q+1
InChIKeyVLYDMDCNGKQPOS-UHFFFAOYSA-N
MW295.62 g/mol
LogP3.37
Rot. Bonds

About 1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium

1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium (PubChem CID 13378840) has the molecular formula C12H15Cl3NO+ and a molecular weight of 295.62 g/mol. Its IUPAC name is 1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium.

Molecular Properties

Compound Name1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium
PubChem CID13378840
Molecular FormulaC12H15Cl3NO+
Molecular Weight295.62 g/mol
Exact Mass294.02
IUPAC Name1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium
SMILESCc1cc(=[N+]2CCCCC2)cc(C(Cl)(Cl)Cl)o1
InChIInChI=1S/C12H15Cl3NO/c1-9-7-10(16-5-3-2-4-6-16)8-11(17-9)12(13,14)15/h7-8H,2-6H2,1H3/q+1
InChIKeyVLYDMDCNGKQPOS-UHFFFAOYSA-N
XLogP3.37
TPSA16.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.62
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium?
The IUPAC name of 1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium (CID 13378840) is 1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium.
What is the SMILES notation for 1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium?
The canonical SMILES for 1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium is Cc1cc(=[N+]2CCCCC2)cc(C(Cl)(Cl)Cl)o1.
What is the InChIKey of 1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium?
The InChIKey is VLYDMDCNGKQPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3NO/c1-9-7-10(16-5-3-2-4-6-16)8-11(17-9)12(13,14)15/h7-8H,2-6H2,1H3/q+1.
What are the key properties of 1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium?
1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium has a molecular weight of 295.62 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-(trichloromethyl)pyran-4-ylidene]piperidin-1-ium is sourced from PubChem (CID 13378840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).