1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium

C18H22BrN3O2+2 — CID 6981701

IUPAC1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3ccccc3Br)CC2)cc1
InChIInChI=1S/C18H20BrN3O2/c19-18-4-2-1-3-16(18)14-21-11-9-20(10-12-21)13-15-5-7-17(8-6-15)22(23)24/h1-8H,9-14H2/p+2
InChIKeyHIRBTTYDYIBQON-UHFFFAOYSA-P
MW392.30 g/mol
LogP0.84
Rot. Bonds5

About 1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium

1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium (PubChem CID 6981701) has the molecular formula C18H22BrN3O2+2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
PubChem CID6981701
Molecular FormulaC18H22BrN3O2+2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3ccccc3Br)CC2)cc1
InChIInChI=1S/C18H20BrN3O2/c19-18-4-2-1-3-16(18)14-21-11-9-20(10-12-21)13-15-5-7-17(8-6-15)22(23)24/h1-8H,9-14H2/p+2
InChIKeyHIRBTTYDYIBQON-UHFFFAOYSA-P
XLogP0.84
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 50.84
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'}

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Related Compounds

1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981606
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
1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4755192
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium
CID 7443803
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
CID 6952643
N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43425349
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
1-[(2-bromophenyl)methyl]-4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6982173

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium (CID 6981701) is 1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium is O=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3ccccc3Br)CC2)cc1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
The InChIKey is HIRBTTYDYIBQON-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H20BrN3O2/c19-18-4-2-1-3-16(18)14-21-11-9-20(10-12-21)13-15-5-7-17(8-6-15)22(23)24/h1-8H,9-14H2/p+2.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium?
1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium has a molecular weight of 392.30 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6981701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).