2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride

C23H26ClN3O3 — CID 44657834

IUPAC2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CC[NH+](Cc2ccccc2)CC1.[Cl-]
InChIInChI=1S/C23H25N3O3.ClH/c27-21(25-15-13-24(14-16-25)17-18-7-2-1-3-8-18)11-6-12-26-22(28)19-9-4-5-10-20(19)23(26)29;/h1-5,7-10H,6,11-17H2;1H
InChIKeyQSDPWNYXHXQVMN-UHFFFAOYSA-N
MW427.93 g/mol
LogP-2.01
Rot. Bonds6

About 2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride

2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride (PubChem CID 44657834) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride
PubChem CID44657834
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CC[NH+](Cc2ccccc2)CC1.[Cl-]
InChIInChI=1S/C23H25N3O3.ClH/c27-21(25-15-13-24(14-16-25)17-18-7-2-1-3-8-18)11-6-12-26-22(28)19-9-4-5-10-20(19)23(26)29;/h1-5,7-10H,6,11-17H2;1H
InChIKeyQSDPWNYXHXQVMN-UHFFFAOYSA-N
XLogP-2.01
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 5-2.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9021784
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600731
2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 3365710
1-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]benzo[cd]indol-2-one
CID 4219905
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
CID 6922522
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108534445

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride?
The IUPAC name of 2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride (CID 44657834) is 2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride.
What is the SMILES notation for 2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride?
The canonical SMILES for 2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CC[NH+](Cc2ccccc2)CC1.[Cl-].
What is the InChIKey of 2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride?
The InChIKey is QSDPWNYXHXQVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3.ClH/c27-21(25-15-13-24(14-16-25)17-18-7-2-1-3-8-18)11-6-12-26-22(28)19-9-4-5-10-20(19)23(26)29;/h1-5,7-10H,6,11-17H2;1H.
What are the key properties of 2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride?
2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride has a molecular weight of 427.93 g/mol, XLogP of -2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride is sourced from PubChem (CID 44657834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).