1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium

C21H29N3O5+2 — CID 7334360

IUPAC1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC
InChIInChI=1S/C21H27N3O5/c1-27-19-9-8-17(20(28-2)21(19)29-3)15-23-12-10-22(11-13-23)14-16-6-4-5-7-18(16)24(25)26/h4-9H,10-15H2,1-3H3/p+2
InChIKeyRJTJBQLTFGZYIV-UHFFFAOYSA-P
MW403.48 g/mol
LogP0.10
Rot. Bonds8

About 1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium

1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 7334360) has the molecular formula C21H29N3O5+2 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID7334360
Molecular FormulaC21H29N3O5+2
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC
InChIInChI=1S/C21H27N3O5/c1-27-19-9-8-17(20(28-2)21(19)29-3)15-23-12-10-22(11-13-23)14-16-6-4-5-7-18(16)24(25)26/h4-9H,10-15H2,1-3H3/p+2
InChIKeyRJTJBQLTFGZYIV-UHFFFAOYSA-P
XLogP0.10
TPSA79.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.10
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
1-[(2S)-butan-2-yl]-4-[(2-nitrophenyl)methyl]piperazine-1,4-diium
CID 6935093
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4755372
N-(2-methoxyphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127591
1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazine-1,4-diium
CID 7446384
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943687
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 7334360) is 1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is COc1ccc(C[NH+]2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC.
What is the InChIKey of 1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is RJTJBQLTFGZYIV-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H27N3O5/c1-27-19-9-8-17(20(28-2)21(19)29-3)15-23-12-10-22(11-13-23)14-16-6-4-5-7-18(16)24(25)26/h4-9H,10-15H2,1-3H3/p+2.
What are the key properties of 1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 403.48 g/mol, XLogP of 0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 7334360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).