1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium

C23H24N3O2+ — CID 7060405

IUPAC1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C23H23N3O2/c27-26(28)23-12-10-22(11-13-23)25-16-14-24(15-17-25)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-13H,14-18H2/p+1
InChIKeyRRFJSZLWUJGQBF-UHFFFAOYSA-O
MW374.46 g/mol
LogP3.17
Rot. Bonds5

About 1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium

1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium (PubChem CID 7060405) has the molecular formula C23H24N3O2+ and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
PubChem CID7060405
Molecular FormulaC23H24N3O2+
Molecular Weight374.46 g/mol
Exact Mass374.19
IUPAC Name1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C23H23N3O2/c27-26(28)23-12-10-22(11-13-23)25-16-14-24(15-17-25)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-13H,14-18H2/p+1
InChIKeyRRFJSZLWUJGQBF-UHFFFAOYSA-O
XLogP3.17
TPSA50.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium 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

1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7744798
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8006137
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-(4-nitrophenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 7060341
9-ethyl-3-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]carbazole
CID 7060320
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734
2-(4-ethylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 9347538
1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
CID 7366059
1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961950
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium (CID 7060405) is 1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium is O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(-c4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium?
The InChIKey is RRFJSZLWUJGQBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O2/c27-26(28)23-12-10-22(11-13-23)25-16-14-24(15-17-25)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-13H,14-18H2/p+1.
What are the key properties of 1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium?
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium has a molecular weight of 374.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 7060405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).