7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane

C20H25N2O2+ — CID 142382157

IUPAC7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
SMILESCC.CCN(CC)c1ccc2cc(-c3cc[nH+]cc3)c(=O)oc2c1
InChIInChI=1S/C18H18N2O2.C2H6/c1-3-20(4-2)15-6-5-14-11-16(13-7-9-19-10-8-13)18(21)22-17(14)12-15;1-2/h5-12H,3-4H2,1-2H3;1-2H3/p+1
InChIKeyDXOLYDGPKJZEOX-UHFFFAOYSA-O
MW325.43 g/mol
LogP4.15
Rot. Bonds4

About 7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane

7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane (PubChem CID 142382157) has the molecular formula C20H25N2O2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is 7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane.

Molecular Properties

Compound Name7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
PubChem CID142382157
Molecular FormulaC20H25N2O2+
Molecular Weight325.43 g/mol
Exact Mass325.19
IUPAC Name7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
SMILESCC.CCN(CC)c1ccc2cc(-c3cc[nH+]cc3)c(=O)oc2c1
InChIInChI=1S/C18H18N2O2.C2H6/c1-3-20(4-2)15-6-5-14-11-16(13-7-9-19-10-8-13)18(21)22-17(14)12-15;1-2/h5-12H,3-4H2,1-2H3;1-2H3/p+1
InChIKeyDXOLYDGPKJZEOX-UHFFFAOYSA-O
XLogP4.15
TPSA47.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(diethylamino)-2-oxochromen-3-yl]benzonitrile
CID 19090609
7-(diethylamino)-3-(3-methylphenyl)chromen-2-one
CID 87585315
3-(3-chlorophenyl)-7-(diethylamino)chromen-2-one
CID 3518661
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
7-(diethylamino)-3-pyridin-3-ylchromen-2-one
CID 89474400
7-(diethylamino)-3-(2-methylpyridin-1-ium-4-yl)chromen-2-one;ethane;hexanoic acid
CID 164531686
7-(diethylamino)-3-[4-(N-naphthalen-1-ylanilino)phenyl]chromen-2-one
CID 58612991
7-(diethylamino)-3-(2,4-dimethylphenyl)chromen-2-one
CID 71659817
heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10650819
docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10699393
7-(diethylamino)-3-(dimethylamino)chromen-2-one
CID 71412900
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 10519425

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane?
The IUPAC name of 7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane (CID 142382157) is 7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane.
What is the SMILES notation for 7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane?
The canonical SMILES for 7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane is CC.CCN(CC)c1ccc2cc(-c3cc[nH+]cc3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane?
The InChIKey is DXOLYDGPKJZEOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O2.C2H6/c1-3-20(4-2)15-6-5-14-11-16(13-7-9-19-10-8-13)18(21)22-17(14)12-15;1-2/h5-12H,3-4H2,1-2H3;1-2H3/p+1.
What are the key properties of 7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane?
7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane has a molecular weight of 325.43 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane is sourced from PubChem (CID 142382157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).