3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one

C23H21N2O2+ — CID 87648362

IUPAC3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one
SMILESCN(C)c1ccc2cc(-c3cc[n+](Cc4ccccc4)cc3)c(=O)oc2c1
InChIInChI=1S/C23H21N2O2/c1-24(2)20-9-8-19-14-21(23(26)27-22(19)15-20)18-10-12-25(13-11-18)16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3/q+1
InChIKeyRIMILIBGHDUEHM-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.86
Rot. Bonds4

About 3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one

3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one (PubChem CID 87648362) has the molecular formula C23H21N2O2+ and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one.

Molecular Properties

Compound Name3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one
PubChem CID87648362
Molecular FormulaC23H21N2O2+
Molecular Weight357.43 g/mol
Exact Mass357.16
IUPAC Name3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one
SMILESCN(C)c1ccc2cc(-c3cc[n+](Cc4ccccc4)cc3)c(=O)oc2c1
InChIInChI=1S/C23H21N2O2/c1-24(2)20-9-8-19-14-21(23(26)27-22(19)15-20)18-10-12-25(13-11-18)16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3/q+1
InChIKeyRIMILIBGHDUEHM-UHFFFAOYSA-N
XLogP3.86
TPSA37.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one?
The IUPAC name of 3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one (CID 87648362) is 3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one.
What is the SMILES notation for 3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one?
The canonical SMILES for 3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one is CN(C)c1ccc2cc(-c3cc[n+](Cc4ccccc4)cc3)c(=O)oc2c1.
What is the InChIKey of 3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one?
The InChIKey is RIMILIBGHDUEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2O2/c1-24(2)20-9-8-19-14-21(23(26)27-22(19)15-20)18-10-12-25(13-11-18)16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3/q+1.
What are the key properties of 3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one?
3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one has a molecular weight of 357.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one is sourced from PubChem (CID 87648362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).