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

C19H16N3O4+ — CID 4610547

IUPAC1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccc(Cc2cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C19H16N3O4/c23-21(24)18-5-1-15(2-6-18)13-16-9-11-20(12-10-16)14-17-3-7-19(8-4-17)22(25)26/h1-12H,13-14H2/q+1
InChIKeyQOZSQKZQXLNUKI-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.43
Rot. Bonds6

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

1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium (PubChem CID 4610547) has the molecular formula C19H16N3O4+ and a molecular weight of 350.35 g/mol. Its IUPAC name is 1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
PubChem CID4610547
Molecular FormulaC19H16N3O4+
Molecular Weight350.35 g/mol
Exact Mass350.11
IUPAC Name1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
SMILESO=[N+]([O-])c1ccc(Cc2cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C19H16N3O4/c23-21(24)18-5-1-15(2-6-18)13-16-9-11-20(12-10-16)14-17-3-7-19(8-4-17)22(25)26/h1-12H,13-14H2/q+1
InChIKeyQOZSQKZQXLNUKI-UHFFFAOYSA-N
XLogP3.43
TPSA90.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.43
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'}

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Related Compounds

4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 78788376
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
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium chloride
CID 78842425
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 12012700
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 900978
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
azane;1-ethyl-4-nitrobenzene
CID 19043225

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium?
The IUPAC name of 1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium (CID 4610547) is 1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium?
The canonical SMILES for 1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium is O=[N+]([O-])c1ccc(Cc2cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium?
The InChIKey is QOZSQKZQXLNUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N3O4/c23-21(24)18-5-1-15(2-6-18)13-16-9-11-20(12-10-16)14-17-3-7-19(8-4-17)22(25)26/h1-12H,13-14H2/q+1.
What are the key properties of 1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium?
1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium has a molecular weight of 350.35 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 4610547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).