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

C18H19N4O5+ — CID 7027641

IUPAC(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18N4O5/c23-18(15-3-7-17(8-4-15)22(26)27)20-11-9-19(10-12-20)13-14-1-5-16(6-2-14)21(24)25/h1-8H,9-13H2/p+1
InChIKeyHFESDASMSOTTDJ-UHFFFAOYSA-O
MW371.37 g/mol
LogP1.04
Rot. Bonds5

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

(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 7027641) has the molecular formula C18H19N4O5+ and a molecular weight of 371.37 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID7027641
Molecular FormulaC18H19N4O5+
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18N4O5/c23-18(15-3-7-17(8-4-15)22(26)27)20-11-9-19(10-12-20)13-14-1-5-16(6-2-14)21(24)25/h1-8H,9-13H2/p+1
InChIKeyHFESDASMSOTTDJ-UHFFFAOYSA-O
XLogP1.04
TPSA111.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 3296857
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
(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
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone
CID 5073282
4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
CID 7469985

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 7027641) is (4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is HFESDASMSOTTDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N4O5/c23-18(15-3-7-17(8-4-15)22(26)27)20-11-9-19(10-12-20)13-14-1-5-16(6-2-14)21(24)25/h1-8H,9-13H2/p+1.
What are the key properties of (4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone?
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 371.37 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 7027641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).