2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide

C24H21IN2O2 — CID 19209307

IUPAC2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide
SMILESCc1ccc(NC2=C([n+]3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)cc1.[I-]
InChIInChI=1S/C24H20N2O2.HI/c1-15-8-10-18(11-9-15)25-21-22(26-13-16(2)12-17(3)14-26)24(28)20-7-5-4-6-19(20)23(21)27;/h4-14H,1-3H3;1H
InChIKeyPKBFWSDEFOKJIY-UHFFFAOYSA-N
MW496.35 g/mol
LogP1.26
Rot. Bonds3

About 2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide

2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide (PubChem CID 19209307) has the molecular formula C24H21IN2O2 and a molecular weight of 496.35 g/mol. Its IUPAC name is 2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide.

Molecular Properties

Compound Name2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide
PubChem CID19209307
Molecular FormulaC24H21IN2O2
Molecular Weight496.35 g/mol
Exact Mass496.06
IUPAC Name2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide
SMILESCc1ccc(NC2=C([n+]3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)cc1.[I-]
InChIInChI=1S/C24H20N2O2.HI/c1-15-8-10-18(11-9-15)25-21-22(26-13-16(2)12-17(3)14-26)24(28)20-7-5-4-6-19(20)23(21)27;/h4-14H,1-3H3;1H
InChIKeyPKBFWSDEFOKJIY-UHFFFAOYSA-N
XLogP1.26
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-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-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-(2,4-dimethylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209206
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
methane;2-(4-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 159705780
2-(4-chloro-2-methylanilino)-3-pyridin-1-ium-1-ylnaphthalene-1,4-dione
CID 19209247
4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione
CID 118257596
N-[3-(3,5-dimethylanilino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 46187764

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide?
The IUPAC name of 2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide (CID 19209307) is 2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide.
What is the SMILES notation for 2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide?
The canonical SMILES for 2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide is Cc1ccc(NC2=C([n+]3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)cc1.[I-].
What is the InChIKey of 2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide?
The InChIKey is PKBFWSDEFOKJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2.HI/c1-15-8-10-18(11-9-15)25-21-22(26-13-16(2)12-17(3)14-26)24(28)20-7-5-4-6-19(20)23(21)27;/h4-14H,1-3H3;1H.
What are the key properties of 2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide?
2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide has a molecular weight of 496.35 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide is sourced from PubChem (CID 19209307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).