2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione

C23H19N2O2+ — CID 19209206

IUPAC2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
SMILESCc1ccc(NC2=C([n+]3ccccc3)C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C23H18N2O2/c1-15-10-11-19(16(2)14-15)24-20-21(25-12-6-3-7-13-25)23(27)18-9-5-4-8-17(18)22(20)26/h3-14H,1-2H3/p+1
InChIKeyHNIYCQSEWSMWQL-UHFFFAOYSA-O
MW355.42 g/mol
LogP3.95
Rot. Bonds3

About 2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione

2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione (PubChem CID 19209206) has the molecular formula C23H19N2O2+ and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
PubChem CID19209206
Molecular FormulaC23H19N2O2+
Molecular Weight355.42 g/mol
Exact Mass355.14
IUPAC Name2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
SMILESCc1ccc(NC2=C([n+]3ccccc3)C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C23H18N2O2/c1-15-10-11-19(16(2)14-15)24-20-21(25-12-6-3-7-13-25)23(27)18-9-5-4-8-17(18)22(20)26/h3-14H,1-2H3/p+1
InChIKeyHNIYCQSEWSMWQL-UHFFFAOYSA-O
XLogP3.95
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209247
2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209254
2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 4040800
2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209220
2-(2-ethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione iodide
CID 19209260
2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209277
2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide
CID 19209307
2-(4-chloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209275
2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209295
1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
CID 12609645
2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 4545636
7-chloro-6-(2,4-dimethylanilino)-2-methylquinoline-5,8-dione
CID 169487961

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione (CID 19209206) is 2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione is Cc1ccc(NC2=C([n+]3ccccc3)C(=O)c3ccccc3C2=O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione?
The InChIKey is HNIYCQSEWSMWQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N2O2/c1-15-10-11-19(16(2)14-15)24-20-21(25-12-6-3-7-13-25)23(27)18-9-5-4-8-17(18)22(20)26/h3-14H,1-2H3/p+1.
What are the key properties of 2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione?
2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione has a molecular weight of 355.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 19209206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).