1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one

C24H24NO2+ — CID 8877915

IUPAC1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
SMILESCCC(CC)c1cc[n+](Cc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C24H24NO2/c1-3-17(4-2)18-11-13-25(14-12-18)16-20-15-23(26)27-22-10-9-19-7-5-6-8-21(19)24(20)22/h5-15,17H,3-4,16H2,1-2H3/q+1
InChIKeyZLTFTMJLGBIPLT-UHFFFAOYSA-N
MW358.46 g/mol
LogP5.19
Rot. Bonds5

About 1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one

1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one (PubChem CID 8877915) has the molecular formula C24H24NO2+ and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
PubChem CID8877915
Molecular FormulaC24H24NO2+
Molecular Weight358.46 g/mol
Exact Mass358.18
IUPAC Name1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
SMILESCCC(CC)c1cc[n+](Cc2cc(=O)oc3ccc4ccccc4c23)cc1
InChIInChI=1S/C24H24NO2/c1-3-17(4-2)18-11-13-25(14-12-18)16-20-15-23(26)27-22-10-9-19-7-5-6-8-21(19)24(20)22/h5-15,17H,3-4,16H2,1-2H3/q+1
InChIKeyZLTFTMJLGBIPLT-UHFFFAOYSA-N
XLogP5.19
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one 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-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one (CID 8877915) is 1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one is CCC(CC)c1cc[n+](Cc2cc(=O)oc3ccc4ccccc4c23)cc1.
What is the InChIKey of 1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one?
The InChIKey is ZLTFTMJLGBIPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24NO2/c1-3-17(4-2)18-11-13-25(14-12-18)16-20-15-23(26)27-22-10-9-19-7-5-6-8-21(19)24(20)22/h5-15,17H,3-4,16H2,1-2H3/q+1.
What are the key properties of 1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one?
1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one has a molecular weight of 358.46 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 8877915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).