2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione

C22H15Cl2N2O2+ — CID 19209277

IUPAC2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
SMILESCc1cc[n+](C2=C(Nc3cc(Cl)cc(Cl)c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H14Cl2N2O2/c1-13-6-8-26(9-7-13)20-19(25-16-11-14(23)10-15(24)12-16)21(27)17-4-2-3-5-18(17)22(20)28/h2-12H,1H3/p+1
InChIKeyLAGFMWZKFFYXDO-UHFFFAOYSA-O
MW410.28 g/mol
LogP4.95
Rot. Bonds3

About 2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione

2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione (PubChem CID 19209277) has the molecular formula C22H15Cl2N2O2+ and a molecular weight of 410.28 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
PubChem CID19209277
Molecular FormulaC22H15Cl2N2O2+
Molecular Weight410.28 g/mol
Exact Mass409.05
IUPAC Name2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
SMILESCc1cc[n+](C2=C(Nc3cc(Cl)cc(Cl)c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H14Cl2N2O2/c1-13-6-8-26(9-7-13)20-19(25-16-11-14(23)10-15(24)12-16)21(27)17-4-2-3-5-18(17)22(20)28/h2-12H,1H3/p+1
InChIKeyLAGFMWZKFFYXDO-UHFFFAOYSA-O
XLogP4.95
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.95
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-chloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209275
2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 4040800
2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209254
2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209295
2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 4545636
2-(2-ethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione iodide
CID 19209260
2-(4-chloro-2-methylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209247
2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide
CID 19209307
2-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209206
2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209220
2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione
CID 3460836
2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione
CID 58398258

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione (CID 19209277) is 2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione is Cc1cc[n+](C2=C(Nc3cc(Cl)cc(Cl)c3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
The InChIKey is LAGFMWZKFFYXDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H14Cl2N2O2/c1-13-6-8-26(9-7-13)20-19(25-16-11-14(23)10-15(24)12-16)21(27)17-4-2-3-5-18(17)22(20)28/h2-12H,1H3/p+1.
What are the key properties of 2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione has a molecular weight of 410.28 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione is sourced from PubChem (CID 19209277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).