7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one

C18H19N2O3+ — CID 87648151

IUPAC7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one
SMILESCN(C)c1ccc2cc(-c3cc[n+](CCO)cc3)c(=O)oc2c1
InChIInChI=1S/C18H19N2O3/c1-19(2)15-4-3-14-11-16(18(22)23-17(14)12-15)13-5-7-20(8-6-13)9-10-21/h3-8,11-12,21H,9-10H2,1-2H3/q+1
InChIKeyIDRBWBMPNHNHJJ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.81
Rot. Bonds4

About 7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one

7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one (PubChem CID 87648151) has the molecular formula C18H19N2O3+ and a molecular weight of 311.36 g/mol. Its IUPAC name is 7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one.

Molecular Properties

Compound Name7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one
PubChem CID87648151
Molecular FormulaC18H19N2O3+
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one
SMILESCN(C)c1ccc2cc(-c3cc[n+](CCO)cc3)c(=O)oc2c1
InChIInChI=1S/C18H19N2O3/c1-19(2)15-4-3-14-11-16(18(22)23-17(14)12-15)13-5-7-20(8-6-13)9-10-21/h3-8,11-12,21H,9-10H2,1-2H3/q+1
InChIKeyIDRBWBMPNHNHJJ-UHFFFAOYSA-N
XLogP1.81
TPSA57.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

7-(dimethylamino)-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one
CID 87648388
3-(1-benzylpyridin-1-ium-4-yl)-7-(dimethylamino)chromen-2-one
CID 87648362
7-(dimethylamino)-3-phenylchromen-2-one
CID 10611726
7-(dimethylamino)-3-(1-methylpyridin-1-ium-4-yl)chromen-2-one;hydrogen sulfate
CID 87649960
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
7-(dimethylamino)-3-pyrimidin-2-ylchromen-2-one
CID 58667740
7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
CID 142382157
methyl 6-[4-(7-hydroxy-2-oxochromen-3-yl)pyridin-1-ium-1-yl]hexanoate
CID 59524750
7-(dimethylamino)-2-oxochromene-3-carbonyl fluoride
CID 14729871
4-[7-(diethylamino)-2-oxochromen-3-yl]benzonitrile
CID 19090609
7-(diethylamino)-3-pyridin-3-ylchromen-2-one
CID 89474400
7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 87679527

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one?
The IUPAC name of 7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one (CID 87648151) is 7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one.
What is the SMILES notation for 7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one?
The canonical SMILES for 7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one is CN(C)c1ccc2cc(-c3cc[n+](CCO)cc3)c(=O)oc2c1.
What is the InChIKey of 7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one?
The InChIKey is IDRBWBMPNHNHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2O3/c1-19(2)15-4-3-14-11-16(18(22)23-17(14)12-15)13-5-7-20(8-6-13)9-10-21/h3-8,11-12,21H,9-10H2,1-2H3/q+1.
What are the key properties of 7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one?
7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one has a molecular weight of 311.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-3-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]chromen-2-one is sourced from PubChem (CID 87648151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).