1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde

C14H15N2O2+ — CID 87802133

IUPAC1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde
SMILESCC[n+]1ccc(C=O)cc1.O=Cc1ccccn1
InChIInChI=1S/C8H10NO.C6H5NO/c1-2-9-5-3-8(7-10)4-6-9;8-5-6-3-1-2-4-7-6/h3-7H,2H2,1H3;1-5H/q+1;
InChIKeyFFHYJQSSSVBRSV-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.70
Rot. Bonds3

About 1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde

1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde (PubChem CID 87802133) has the molecular formula C14H15N2O2+ and a molecular weight of 243.29 g/mol. Its IUPAC name is 1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde.

Molecular Properties

Compound Name1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde
PubChem CID87802133
Molecular FormulaC14H15N2O2+
Molecular Weight243.29 g/mol
Exact Mass243.11
IUPAC Name1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde
SMILESCC[n+]1ccc(C=O)cc1.O=Cc1ccccn1
InChIInChI=1S/C8H10NO.C6H5NO/c1-2-9-5-3-8(7-10)4-6-9;8-5-6-3-1-2-4-7-6/h3-7H,2H2,1H3;1-5H/q+1;
InChIKeyFFHYJQSSSVBRSV-UHFFFAOYSA-N
XLogP1.70
TPSA50.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde?
The IUPAC name of 1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde (CID 87802133) is 1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde.
What is the SMILES notation for 1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde?
The canonical SMILES for 1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde is CC[n+]1ccc(C=O)cc1.O=Cc1ccccn1.
What is the InChIKey of 1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde?
The InChIKey is FFHYJQSSSVBRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO.C6H5NO/c1-2-9-5-3-8(7-10)4-6-9;8-5-6-3-1-2-4-7-6/h3-7H,2H2,1H3;1-5H/q+1;.
What are the key properties of 1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde?
1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde has a molecular weight of 243.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyridin-1-ium-4-carbaldehyde;pyridine-2-carbaldehyde is sourced from PubChem (CID 87802133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).