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

C17H22N4O2+2 — CID 4745770

IUPAC1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3ccncc3)CC2)cc1
InChIInChI=1S/C17H20N4O2/c22-21(23)17-3-1-15(2-4-17)13-19-9-11-20(12-10-19)14-16-5-7-18-8-6-16/h1-8H,9-14H2/p+2
InChIKeyCAWSECWYYQZEHZ-UHFFFAOYSA-P
MW314.39 g/mol
LogP-0.53
Rot. Bonds5

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

1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium (PubChem CID 4745770) has the molecular formula C17H22N4O2+2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
PubChem CID4745770
Molecular FormulaC17H22N4O2+2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3ccncc3)CC2)cc1
InChIInChI=1S/C17H20N4O2/c22-21(23)17-3-1-15(2-4-17)13-19-9-11-20(12-10-19)14-16-5-7-18-8-6-16/h1-8H,9-14H2/p+2
InChIKeyCAWSECWYYQZEHZ-UHFFFAOYSA-P
XLogP-0.53
TPSA64.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-0.53
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
2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226217
4-nitropyridine;hydrate
CID 132647818
2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium
CID 44661394
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
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
(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
CID 6952643
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
(5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226307
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 18389512

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium (CID 4745770) is 1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium is O=[N+]([O-])c1ccc(C[NH+]2CC[NH+](Cc3ccncc3)CC2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium?
The InChIKey is CAWSECWYYQZEHZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H20N4O2/c22-21(23)17-3-1-15(2-4-17)13-19-9-11-20(12-10-19)14-16-5-7-18-8-6-16/h1-8H,9-14H2/p+2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium?
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium has a molecular weight of 314.39 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 4745770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).