1-propylpyridin-1-ium-3-carbaldehyde

C9H12NO+ — CID 19897042

IUPAC1-propylpyridin-1-ium-3-carbaldehyde
SMILESCCC[n+]1cccc(C=O)c1
InChIInChI=1S/C9H12NO/c1-2-5-10-6-3-4-9(7-10)8-11/h3-4,6-8H,2,5H2,1H3/q+1
InChIKeyMRKFNFSHJZERCR-UHFFFAOYSA-N
MW150.20 g/mol
LogP1.20
Rot. Bonds3

About 1-propylpyridin-1-ium-3-carbaldehyde

1-propylpyridin-1-ium-3-carbaldehyde (PubChem CID 19897042) has the molecular formula C9H12NO+ and a molecular weight of 150.20 g/mol. Its IUPAC name is 1-propylpyridin-1-ium-3-carbaldehyde.

Molecular Properties

Compound Name1-propylpyridin-1-ium-3-carbaldehyde
PubChem CID19897042
Molecular FormulaC9H12NO+
Molecular Weight150.20 g/mol
Exact Mass150.09
IUPAC Name1-propylpyridin-1-ium-3-carbaldehyde
SMILESCCC[n+]1cccc(C=O)c1
InChIInChI=1S/C9H12NO/c1-2-5-10-6-3-4-9(7-10)8-11/h3-4,6-8H,2,5H2,1H3/q+1
InChIKeyMRKFNFSHJZERCR-UHFFFAOYSA-N
XLogP1.20
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-propylpyridin-1-ium-3-carbaldehyde?
The IUPAC name of 1-propylpyridin-1-ium-3-carbaldehyde (CID 19897042) is 1-propylpyridin-1-ium-3-carbaldehyde.
What is the SMILES notation for 1-propylpyridin-1-ium-3-carbaldehyde?
The canonical SMILES for 1-propylpyridin-1-ium-3-carbaldehyde is CCC[n+]1cccc(C=O)c1.
What is the InChIKey of 1-propylpyridin-1-ium-3-carbaldehyde?
The InChIKey is MRKFNFSHJZERCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO/c1-2-5-10-6-3-4-9(7-10)8-11/h3-4,6-8H,2,5H2,1H3/q+1.
What are the key properties of 1-propylpyridin-1-ium-3-carbaldehyde?
1-propylpyridin-1-ium-3-carbaldehyde has a molecular weight of 150.20 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylpyridin-1-ium-3-carbaldehyde is sourced from PubChem (CID 19897042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).