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

C24H21N2O2+ — CID 4040800

IUPAC2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
SMILESCc1cc[n+](C2=C(Nc3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H20N2O2/c1-15-8-10-26(11-9-15)22-21(25-18-13-16(2)12-17(3)14-18)23(27)19-6-4-5-7-20(19)24(22)28/h4-14H,1-3H3/p+1
InChIKeyWLRVTJLOSDCTIE-UHFFFAOYSA-O
MW369.44 g/mol
LogP4.26
Rot. Bonds3

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

2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione (PubChem CID 4040800) has the molecular formula C24H21N2O2+ and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
PubChem CID4040800
Molecular FormulaC24H21N2O2+
Molecular Weight369.44 g/mol
Exact Mass369.16
IUPAC Name2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
SMILESCc1cc[n+](C2=C(Nc3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H20N2O2/c1-15-8-10-26(11-9-15)22-21(25-18-13-16(2)12-17(3)14-18)23(27)19-6-4-5-7-20(19)24(22)28/h4-14H,1-3H3/p+1
InChIKeyWLRVTJLOSDCTIE-UHFFFAOYSA-O
XLogP4.26
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.26
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'}

Analyze 2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209254
2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209277
2-(4-bromoanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209295
2-(4-chloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209275
2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 4545636
2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide
CID 19209307
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-(4-chloro-2-methylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209247
N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 46187764
2-(2,6-diethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209220
2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione
CID 45257822

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
The IUPAC name of 2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione (CID 4040800) is 2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione is Cc1cc[n+](C2=C(Nc3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
The InChIKey is WLRVTJLOSDCTIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N2O2/c1-15-8-10-26(11-9-15)22-21(25-18-13-16(2)12-17(3)14-18)23(27)19-6-4-5-7-20(19)24(22)28/h4-14H,1-3H3/p+1.
What are the key properties of 2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione?
2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione has a molecular weight of 369.44 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione is sourced from PubChem (CID 4040800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).