1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride

C33H27Cl2N5O2 — CID 161096118

IUPAC1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride
SMILESCc1cc([N+](=O)[O-])ccc1-[n+]1ccc(-c2ccncc2)cc1.[Cl-].[Cl-].c1ccc(-[n+]2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C17H14N3O2.C16H13N2.2ClH/c1-13-12-16(20(21)22)2-3-17(13)19-10-6-15(7-11-19)14-4-8-18-9-5-14;1-2-4-16(5-3-1)18-12-8-15(9-13-18)14-6-10-17-11-7-14;;/h2-12H,1H3;1-13H;2*1H/q2*+1;;/p-2
InChIKeyKTTSCQBHICDFLI-UHFFFAOYSA-L
MW596.52 g/mol
LogP0.28
Rot. Bonds5

About 1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride

1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride (PubChem CID 161096118) has the molecular formula C33H27Cl2N5O2 and a molecular weight of 596.52 g/mol. Its IUPAC name is 1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride.

Molecular Properties

Compound Name1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride
PubChem CID161096118
Molecular FormulaC33H27Cl2N5O2
Molecular Weight596.52 g/mol
Exact Mass595.15
IUPAC Name1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride
SMILESCc1cc([N+](=O)[O-])ccc1-[n+]1ccc(-c2ccncc2)cc1.[Cl-].[Cl-].c1ccc(-[n+]2ccc(-c3ccncc3)cc2)cc1
InChIInChI=1S/C17H14N3O2.C16H13N2.2ClH/c1-13-12-16(20(21)22)2-3-17(13)19-10-6-15(7-11-19)14-4-8-18-9-5-14;1-2-4-16(5-3-1)18-12-8-15(9-13-18)14-6-10-17-11-7-14;;/h2-12H,1H3;1-13H;2*1H/q2*+1;;/p-2
InChIKeyKTTSCQBHICDFLI-UHFFFAOYSA-L
XLogP0.28
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.52
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride 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

4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride
CID 158426643
1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride
CID 158104379
1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
CID 11058408
1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
phenyl-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methanone
CID 91271987
3-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoate;dihydrate
CID 139086042
1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 71078836
4-nitropyridine;hydrate
CID 132647818
4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline
CID 144970218
1,1-dimethoxyethane;4-(3-nitrophenyl)pyridine
CID 139939427
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride?
The IUPAC name of 1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride (CID 161096118) is 1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride.
What is the SMILES notation for 1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride?
The canonical SMILES for 1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride is Cc1cc([N+](=O)[O-])ccc1-[n+]1ccc(-c2ccncc2)cc1.[Cl-].[Cl-].c1ccc(-[n+]2ccc(-c3ccncc3)cc2)cc1.
What is the InChIKey of 1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride?
The InChIKey is KTTSCQBHICDFLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H14N3O2.C16H13N2.2ClH/c1-13-12-16(20(21)22)2-3-17(13)19-10-6-15(7-11-19)14-4-8-18-9-5-14;1-2-4-16(5-3-1)18-12-8-15(9-13-18)14-6-10-17-11-7-14;;/h2-12H,1H3;1-13H;2*1H/q2*+1;;/p-2.
What are the key properties of 1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride?
1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride has a molecular weight of 596.52 g/mol, XLogP of 0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride is sourced from PubChem (CID 161096118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).