1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium

C18H22BrN3O2+2 — CID 4755192

IUPAC1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1cccc(C[NH+]2CC[NH+](Cc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C18H20BrN3O2/c19-17-6-4-15(5-7-17)13-20-8-10-21(11-9-20)14-16-2-1-3-18(12-16)22(23)24/h1-7,12H,8-11,13-14H2/p+2
InChIKeyCTDJLEOOTDIFMP-UHFFFAOYSA-P
MW392.30 g/mol
LogP0.84
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium

1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium (PubChem CID 4755192) has the molecular formula C18H22BrN3O2+2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
PubChem CID4755192
Molecular FormulaC18H22BrN3O2+2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1cccc(C[NH+]2CC[NH+](Cc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C18H20BrN3O2/c19-17-6-4-15(5-7-17)13-20-8-10-21(11-9-20)14-16-2-1-3-18(12-16)22(23)24/h1-7,12H,8-11,13-14H2/p+2
InChIKeyCTDJLEOOTDIFMP-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-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981277
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981701
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
1-(naphthalen-1-ylmethyl)-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981606
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9049717
1-bromo-3-nitrobenzene;zinc
CID 159421870
2,7-dibromo-9-[(3-nitrophenyl)methyl]carbazole
CID 134281193
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium (CID 4755192) is 1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium is O=[N+]([O-])c1cccc(C[NH+]2CC[NH+](Cc3ccc(Br)cc3)CC2)c1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium?
The InChIKey is CTDJLEOOTDIFMP-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H20BrN3O2/c19-17-6-4-15(5-7-17)13-20-8-10-21(11-9-20)14-16-2-1-3-18(12-16)22(23)24/h1-7,12H,8-11,13-14H2/p+2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium?
1-[(4-bromophenyl)methyl]-4-[(3-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-[(4-bromophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4755192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).