1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium

C19H23N3O4+2 — CID 7439806

IUPAC1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1cc2c(cc1C[NH+]1CC[NH+](Cc3ccccc3)CC1)OCO2
InChIInChI=1S/C19H21N3O4/c23-22(24)17-11-19-18(25-14-26-19)10-16(17)13-21-8-6-20(7-9-21)12-15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-14H2/p+2
InChIKeyPVVKLIZOBXBTER-UHFFFAOYSA-P
MW357.41 g/mol
LogP-0.19
Rot. Bonds5

About 1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium

1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium (PubChem CID 7439806) has the molecular formula C19H23N3O4+2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium
PubChem CID7439806
Molecular FormulaC19H23N3O4+2
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1cc2c(cc1C[NH+]1CC[NH+](Cc3ccccc3)CC1)OCO2
InChIInChI=1S/C19H21N3O4/c23-22(24)17-11-19-18(25-14-26-19)10-16(17)13-21-8-6-20(7-9-21)12-15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-14H2/p+2
InChIKeyPVVKLIZOBXBTER-UHFFFAOYSA-P
XLogP-0.19
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
CID 6962469
4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
CID 7443865
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid
CID 17367398
methane;(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 67840486
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4755043
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate
CID 7446438
2-hydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoic acid
CID 46174282
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 51203429
1-benzyl-4-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperazine-1,4-diium
CID 7443803

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium (CID 7439806) is 1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium is O=[N+]([O-])c1cc2c(cc1C[NH+]1CC[NH+](Cc3ccccc3)CC1)OCO2.
What is the InChIKey of 1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium?
The InChIKey is PVVKLIZOBXBTER-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H21N3O4/c23-22(24)17-11-19-18(25-14-26-19)10-16(17)13-21-8-6-20(7-9-21)12-15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-14H2/p+2.
What are the key properties of 1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium?
1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium has a molecular weight of 357.41 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7439806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).