2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione

C25H23N2O2+ — CID 19209220

IUPAC2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
SMILESCCc1cccc(CC)c1NC1=C([n+]2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H22N2O2/c1-3-17-11-10-12-18(4-2)21(17)26-22-23(27-15-8-5-9-16-27)25(29)20-14-7-6-13-19(20)24(22)28/h5-16H,3-4H2,1-2H3/p+1
InChIKeyHNYYNCLVZTUJGZ-UHFFFAOYSA-O
MW383.47 g/mol
LogP4.46
Rot. Bonds5

About 2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione

2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione (PubChem CID 19209220) has the molecular formula C25H23N2O2+ and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
PubChem CID19209220
Molecular FormulaC25H23N2O2+
Molecular Weight383.47 g/mol
Exact Mass383.18
IUPAC Name2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
SMILESCCc1cccc(CC)c1NC1=C([n+]2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H22N2O2/c1-3-17-11-10-12-18(4-2)21(17)26-22-23(27-15-8-5-9-16-27)25(29)20-14-7-6-13-19(20)24(22)28/h5-16H,3-4H2,1-2H3/p+1
InChIKeyHNYYNCLVZTUJGZ-UHFFFAOYSA-O
XLogP4.46
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.46
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-(2-ethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione iodide
CID 19209260
2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209206
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
2,6-diethyl-N-phenylaniline
CID 45095580
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
2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209277
2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 4545636
2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine
CID 175020300
2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide
CID 19209307
anthracene-9,10-dione;propane
CID 162068050

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione (CID 19209220) is 2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione is CCc1cccc(CC)c1NC1=C([n+]2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione?
The InChIKey is HNYYNCLVZTUJGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22N2O2/c1-3-17-11-10-12-18(4-2)21(17)26-22-23(27-15-8-5-9-16-27)25(29)20-14-7-6-13-19(20)24(22)28/h5-16H,3-4H2,1-2H3/p+1.
What are the key properties of 2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione?
2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione has a molecular weight of 383.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 19209220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).