1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium

C22H25N3O3+2 — CID 7443803

IUPAC1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(-c2ccc(C[NH+]3CC[NH+](Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C22H23N3O3/c26-25(27)20-8-6-19(7-9-20)22-11-10-21(28-22)17-24-14-12-23(13-15-24)16-18-4-2-1-3-5-18/h1-11H,12-17H2/p+2
InChIKeyGXOHZSWYTYOKPE-UHFFFAOYSA-P
MW379.46 g/mol
LogP1.34
Rot. Bonds6

About 1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium

1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium (PubChem CID 7443803) has the molecular formula C22H25N3O3+2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium
PubChem CID7443803
Molecular FormulaC22H25N3O3+2
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(-c2ccc(C[NH+]3CC[NH+](Cc4ccccc4)CC3)o2)cc1
InChIInChI=1S/C22H23N3O3/c26-25(27)20-8-6-19(7-9-20)22-11-10-21(28-22)17-24-14-12-23(13-15-24)16-18-4-2-1-3-5-18/h1-11H,12-17H2/p+2
InChIKeyGXOHZSWYTYOKPE-UHFFFAOYSA-P
XLogP1.34
TPSA65.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.34
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
(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)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpiperazine
CID 1375628
3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4755188
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770
(1S,8aR)-1-cyclohexyl-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium
CID 11905938
1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium
CID 7439806
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium
CID 6940236

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium (CID 7443803) is 1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium is O=[N+]([O-])c1ccc(-c2ccc(C[NH+]3CC[NH+](Cc4ccccc4)CC3)o2)cc1.
What is the InChIKey of 1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium?
The InChIKey is GXOHZSWYTYOKPE-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H23N3O3/c26-25(27)20-8-6-19(7-9-20)22-11-10-21(28-22)17-24-14-12-23(13-15-24)16-18-4-2-1-3-5-18/h1-11H,12-17H2/p+2.
What are the key properties of 1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium?
1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium has a molecular weight of 379.46 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium is sourced from PubChem (CID 7443803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).