N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine

C14H16N3O2+ — CID 8865322

IUPACN,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H16N3O2/c1-15(2)13-7-9-16(10-8-13)11-12-3-5-14(6-4-12)17(18)19/h3-10H,11H2,1-2H3/q+1
InChIKeyZJEDLOYFXBFWPV-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.00
Rot. Bonds4

About N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine

N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine (PubChem CID 8865322) has the molecular formula C14H16N3O2+ and a molecular weight of 258.30 g/mol. Its IUPAC name is N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine
PubChem CID8865322
Molecular FormulaC14H16N3O2+
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC NameN,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H16N3O2/c1-15(2)13-7-9-16(10-8-13)11-12-3-5-14(6-4-12)17(18)19/h3-10H,11H2,1-2H3/q+1
InChIKeyZJEDLOYFXBFWPV-UHFFFAOYSA-N
XLogP2.00
TPSA50.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine 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-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 86276093
azane;1-ethyl-4-nitrobenzene
CID 19043225
1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 78788376
1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium
CID 59785747
1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 900978
1-ethyl-4-(4-nitrophenyl)pyridin-1-ium
CID 142406755
2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
CID 10503390
1-ethyl-4-nitrobenzene;tungsten
CID 58858101
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine?
The IUPAC name of N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine (CID 8865322) is N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine.
What is the SMILES notation for N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine?
The canonical SMILES for N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine is CN(C)c1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine?
The InChIKey is ZJEDLOYFXBFWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N3O2/c1-15(2)13-7-9-16(10-8-13)11-12-3-5-14(6-4-12)17(18)19/h3-10H,11H2,1-2H3/q+1.
What are the key properties of N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine?
N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine has a molecular weight of 258.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine is sourced from PubChem (CID 8865322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).