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

C18H17N2O3+ — CID 21240026

IUPAC3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one
SMILESCN(C)c1cc[n+](CC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C18H17N2O3/c1-19(2)14-7-9-20(10-8-14)12-16(21)15-11-13-5-3-4-6-17(13)23-18(15)22/h3-11H,12H2,1-2H3/q+1
InChIKeyALHKMZFYBLDRSH-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.03
Rot. Bonds4

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

3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one (PubChem CID 21240026) has the molecular formula C18H17N2O3+ and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one
PubChem CID21240026
Molecular FormulaC18H17N2O3+
Molecular Weight309.35 g/mol
Exact Mass309.12
IUPAC Name3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one
SMILESCN(C)c1cc[n+](CC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C18H17N2O3/c1-19(2)14-7-9-20(10-8-14)12-16(21)15-11-13-5-3-4-6-17(13)23-18(15)22/h3-11H,12H2,1-2H3/q+1
InChIKeyALHKMZFYBLDRSH-UHFFFAOYSA-N
XLogP2.03
TPSA54.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
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

3-[2-(2-methylpyridin-1-ium-1-yl)acetyl]chromen-2-one
CID 2315080
N-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 6457032
ethane;hexane;propane;3-propanoylchromen-2-one
CID 142053416
2-oxochromene-3-carboxylic acid
CID 161011590
N-(1-hydroxypropan-2-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 109388309
N-(azetidin-3-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 66185459
3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
CID 8553851
8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride
CID 18558477
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 20962582
2-(N-(2-oxochromene-3-carbonyl)anilino)acetic acid
CID 54511869
N-[3-(dimethylamino)-3-oxopropyl]-2-oxochromene-3-carboxamide
CID 91954791
N-methyl-N-(naphthalen-2-ylmethyl)-2-oxochromene-3-carboxamide
CID 18115026

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one?
The IUPAC name of 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one (CID 21240026) is 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one.
What is the SMILES notation for 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one?
The canonical SMILES for 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one is CN(C)c1cc[n+](CC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one?
The InChIKey is ALHKMZFYBLDRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2O3/c1-19(2)14-7-9-20(10-8-14)12-16(21)15-11-13-5-3-4-6-17(13)23-18(15)22/h3-11H,12H2,1-2H3/q+1.
What are the key properties of 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one?
3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one has a molecular weight of 309.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetyl]chromen-2-one is sourced from PubChem (CID 21240026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).