2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione

C23H19N2O2+ — CID 19209254

IUPAC2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
SMILESCc1cc[n+](C2=C(Nc3cccc(C)c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H18N2O2/c1-15-10-12-25(13-11-15)21-20(24-17-7-5-6-16(2)14-17)22(26)18-8-3-4-9-19(18)23(21)27/h3-14H,1-2H3/p+1
InChIKeyYWHSDDWITBWJAK-UHFFFAOYSA-O
MW355.42 g/mol
LogP3.95
Rot. Bonds3

About 2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione

2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione (PubChem CID 19209254) has the molecular formula C23H19N2O2+ and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
PubChem CID19209254
Molecular FormulaC23H19N2O2+
Molecular Weight355.42 g/mol
Exact Mass355.14
IUPAC Name2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
SMILESCc1cc[n+](C2=C(Nc3cccc(C)c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H18N2O2/c1-15-10-12-25(13-11-15)21-20(24-17-7-5-6-16(2)14-17)22(26)18-8-3-4-9-19(18)23(21)27/h3-14H,1-2H3/p+1
InChIKeyYWHSDDWITBWJAK-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-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 4040800
2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 4545636
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-chloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209275
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-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide
CID 19209307
2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione
CID 45257822
2-(3-methylanilino)naphthalene-1,4-dione
CID 10515679
2-(4-chloro-2-methylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209247
2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209220

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione (CID 19209254) is 2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione is Cc1cc[n+](C2=C(Nc3cccc(C)c3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
The InChIKey is YWHSDDWITBWJAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N2O2/c1-15-10-12-25(13-11-15)21-20(24-17-7-5-6-16(2)14-17)22(26)18-8-3-4-9-19(18)23(21)27/h3-14H,1-2H3/p+1.
What are the key properties of 2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-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-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione is sourced from PubChem (CID 19209254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).