(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone

C17H20N4O3+2 — CID 3296857

IUPAC(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2cc[nH+]cc2)CC1
InChIInChI=1S/C17H18N4O3/c22-17(15-1-3-16(4-2-15)21(23)24)20-11-9-19(10-12-20)13-14-5-7-18-8-6-14/h1-8H,9-13H2/p+2
InChIKeyWIFDRYNKKZFEAH-UHFFFAOYSA-P
MW328.37 g/mol
LogP-0.05
Rot. Bonds4

About (4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone

(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 3296857) has the molecular formula C17H20N4O3+2 and a molecular weight of 328.37 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID3296857
Molecular FormulaC17H20N4O3+2
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2cc[nH+]cc2)CC1
InChIInChI=1S/C17H18N4O3/c22-17(15-1-3-16(4-2-15)21(23)24)20-11-9-19(10-12-20)13-14-5-7-18-8-6-14/h1-8H,9-13H2/p+2
InChIKeyWIFDRYNKKZFEAH-UHFFFAOYSA-P
XLogP-0.05
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
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

(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7028462
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762
(3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4744262
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone
CID 5073282
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 3296857) is (4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2cc[nH+]cc2)CC1.
What is the InChIKey of (4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is WIFDRYNKKZFEAH-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H18N4O3/c22-17(15-1-3-16(4-2-15)21(23)24)20-11-9-19(10-12-20)13-14-5-7-18-8-6-14/h1-8H,9-13H2/p+2.
What are the key properties of (4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 328.37 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 3296857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).