1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium

C18H23N3O2+2 — CID 6939615

IUPAC1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3O2/c22-21(23)18-8-6-17(7-9-18)15-20-12-10-19(11-13-20)14-16-4-2-1-3-5-16/h1-9H,10-15H2/p+2
InChIKeyJSPBNJMOQJJJJH-UHFFFAOYSA-P
MW313.40 g/mol
LogP0.08
Rot. Bonds5

About 1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium

1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium (PubChem CID 6939615) has the molecular formula C18H23N3O2+2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
PubChem CID6939615
Molecular FormulaC18H23N3O2+2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3O2/c22-21(23)18-8-6-17(7-9-18)15-20-12-10-19(11-13-20)14-16-4-2-1-3-5-16/h1-9H,10-15H2/p+2
InChIKeyJSPBNJMOQJJJJH-UHFFFAOYSA-P
XLogP0.08
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.08
H-Bond Donors ≤ 52
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'}

Analyze 1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium 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

(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
CID 6952643
1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981606
1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981701
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770
1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium
CID 7443803
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4755192
3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4755188
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4753887
1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981277
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium (CID 6939615) is 1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium is O=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
The InChIKey is JSPBNJMOQJJJJH-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H21N3O2/c22-21(23)18-8-6-17(7-9-18)15-20-12-10-19(11-13-20)14-16-4-2-1-3-5-16/h1-9H,10-15H2/p+2.
What are the key properties of 1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium has a molecular weight of 313.40 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6939615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).