1-methylquinolin-1-ium-2-carbaldehyde

C11H10NO+ — CID 14454052

IUPAC1-methylquinolin-1-ium-2-carbaldehyde
SMILESC[n+]1c(C=O)ccc2ccccc21
InChIInChI=1S/C11H10NO/c1-12-10(8-13)7-6-9-4-2-3-5-11(9)12/h2-8H,1H3/q+1
InChIKeyHDAPIBMBUOAWPU-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.48
Rot. Bonds1

About 1-methylquinolin-1-ium-2-carbaldehyde

1-methylquinolin-1-ium-2-carbaldehyde (PubChem CID 14454052) has the molecular formula C11H10NO+ and a molecular weight of 172.21 g/mol. Its IUPAC name is 1-methylquinolin-1-ium-2-carbaldehyde.

Molecular Properties

Compound Name1-methylquinolin-1-ium-2-carbaldehyde
PubChem CID14454052
Molecular FormulaC11H10NO+
Molecular Weight172.21 g/mol
Exact Mass172.08
IUPAC Name1-methylquinolin-1-ium-2-carbaldehyde
SMILESC[n+]1c(C=O)ccc2ccccc21
InChIInChI=1S/C11H10NO/c1-12-10(8-13)7-6-9-4-2-3-5-11(9)12/h2-8H,1H3/q+1
InChIKeyHDAPIBMBUOAWPU-UHFFFAOYSA-N
XLogP1.48
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methylquinolin-1-ium-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylquinolin-1-ium-2-carbaldehyde?
The IUPAC name of 1-methylquinolin-1-ium-2-carbaldehyde (CID 14454052) is 1-methylquinolin-1-ium-2-carbaldehyde.
What is the SMILES notation for 1-methylquinolin-1-ium-2-carbaldehyde?
The canonical SMILES for 1-methylquinolin-1-ium-2-carbaldehyde is C[n+]1c(C=O)ccc2ccccc21.
What is the InChIKey of 1-methylquinolin-1-ium-2-carbaldehyde?
The InChIKey is HDAPIBMBUOAWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10NO/c1-12-10(8-13)7-6-9-4-2-3-5-11(9)12/h2-8H,1H3/q+1.
What are the key properties of 1-methylquinolin-1-ium-2-carbaldehyde?
1-methylquinolin-1-ium-2-carbaldehyde has a molecular weight of 172.21 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylquinolin-1-ium-2-carbaldehyde is sourced from PubChem (CID 14454052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).