1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium

C19H15Cl2N2O2+ — CID 78788376

IUPAC1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccc(Cc2cc[n+](Cc3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C19H15Cl2N2O2/c20-18-6-3-16(12-19(18)21)13-22-9-7-15(8-10-22)11-14-1-4-17(5-2-14)23(24)25/h1-10,12H,11,13H2/q+1
InChIKeyFZDXDAKVKHLOFU-UHFFFAOYSA-N
MW374.25 g/mol
LogP4.83
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium

1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium (PubChem CID 78788376) has the molecular formula C19H15Cl2N2O2+ and a molecular weight of 374.25 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium
PubChem CID78788376
Molecular FormulaC19H15Cl2N2O2+
Molecular Weight374.25 g/mol
Exact Mass373.05
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccc(Cc2cc[n+](Cc3ccc(Cl)c(Cl)c3)cc2)cc1
InChIInChI=1S/C19H15Cl2N2O2/c20-18-6-3-16(12-19(18)21)13-22-9-7-15(8-10-22)11-14-1-4-17(5-2-14)23(24)25/h1-10,12H,11,13H2/q+1
InChIKeyFZDXDAKVKHLOFU-UHFFFAOYSA-N
XLogP4.83
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride
CID 78842425
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine
CID 2960257
(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine
CID 8865322
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethyl hydrogen sulfate
CID 2780832
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 43010406
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 12012700

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium (CID 78788376) is 1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium is O=[N+]([O-])c1ccc(Cc2cc[n+](Cc3ccc(Cl)c(Cl)c3)cc2)cc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium?
The InChIKey is FZDXDAKVKHLOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N2O2/c20-18-6-3-16(12-19(18)21)13-22-9-7-15(8-10-22)11-14-1-4-17(5-2-14)23(24)25/h1-10,12H,11,13H2/q+1.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium?
1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium has a molecular weight of 374.25 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 78788376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).