2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione

C20H23N3O2+2 — CID 6922522

IUPAC2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O2/c24-19-17-8-4-5-9-18(17)20(25)23(19)15-22-12-10-21(11-13-22)14-16-6-2-1-3-7-16/h1-9H,10-15H2/p+2
InChIKeyRTNAOYRJFPYUON-UHFFFAOYSA-P
MW337.42 g/mol
LogP-0.78
Rot. Bonds4

About 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione

2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione (PubChem CID 6922522) has the molecular formula C20H23N3O2+2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
PubChem CID6922522
Molecular FormulaC20H23N3O2+2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O2/c24-19-17-8-4-5-9-18(17)20(25)23(19)15-22-12-10-21(11-13-22)14-16-6-2-1-3-7-16/h1-9H,10-15H2/p+2
InChIKeyRTNAOYRJFPYUON-UHFFFAOYSA-P
XLogP-0.78
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropyl]isoindole-1,3-dione dichloride
CID 110173221
2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione
CID 3462694
2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride
CID 44657834
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
CID 9284883
1-[[4-[(2,3-dioxoindol-1-yl)methyl]piperazine-1,4-diium-1-yl]methyl]indole-2,3-dione
CID 7024887
2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]isoindole-1,3-dione
CID 6922378
1-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]benzo[cd]indol-2-one
CID 4219905
1-benzyl-4-(2-piperidin-1-ium-1-ylethyl)piperazine-1,4-diium
CID 7436888
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9172370
3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride
CID 44661832
3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
CID 7367107

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione (CID 6922522) is 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione?
The InChIKey is RTNAOYRJFPYUON-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H21N3O2/c24-19-17-8-4-5-9-18(17)20(25)23(19)15-22-12-10-21(11-13-22)14-16-6-2-1-3-7-16/h1-9H,10-15H2/p+2.
What are the key properties of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione?
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione has a molecular weight of 337.42 g/mol, XLogP of -0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 6922522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).