7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one

C20H22NO2+ — CID 8877500

IUPAC7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one
SMILESCCCc1cc[n+](Cc2cc(=O)oc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C20H22NO2/c1-4-5-16-8-10-21(11-9-16)13-17-12-19(22)23-20-15(3)14(2)6-7-18(17)20/h6-12H,4-5,13H2,1-3H3/q+1
InChIKeyUQXJARAJBQSWEM-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.70
Rot. Bonds4

About 7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one

7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one (PubChem CID 8877500) has the molecular formula C20H22NO2+ and a molecular weight of 308.40 g/mol. Its IUPAC name is 7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one
PubChem CID8877500
Molecular FormulaC20H22NO2+
Molecular Weight308.40 g/mol
Exact Mass308.16
IUPAC Name7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one
SMILESCCCc1cc[n+](Cc2cc(=O)oc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C20H22NO2/c1-4-5-16-8-10-21(11-9-16)13-17-12-19(22)23-20-15(3)14(2)6-7-18(17)20/h6-12H,4-5,13H2,1-3H3/q+1
InChIKeyUQXJARAJBQSWEM-UHFFFAOYSA-N
XLogP3.70
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
CID 7492362
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 46269071
4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8551444
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium
CID 9256570
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
7,8-dimethyl-4-[(5-methyltetrazol-1-yl)methyl]chromen-2-one
CID 75482323
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9264789

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one (CID 8877500) is 7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one is CCCc1cc[n+](Cc2cc(=O)oc3c(C)c(C)ccc23)cc1.
What is the InChIKey of 7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one?
The InChIKey is UQXJARAJBQSWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NO2/c1-4-5-16-8-10-21(11-9-16)13-17-12-19(22)23-20-15(3)14(2)6-7-18(17)20/h6-12H,4-5,13H2,1-3H3/q+1.
What are the key properties of 7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one?
7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one has a molecular weight of 308.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 8877500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).