2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione

C24H30N3O2+ — CID 6999506

IUPAC2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione
SMILESCc1ccc(C)c(N2CC[NH+](CCCCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C24H29N3O2/c1-18-9-10-19(2)22(17-18)26-15-13-25(14-16-26)11-5-6-12-27-23(28)20-7-3-4-8-21(20)24(27)29/h3-4,7-10,17H,5-6,11-16H2,1-2H3/p+1
InChIKeyPBYXRFVTABFPGW-UHFFFAOYSA-O
MW392.52 g/mol
LogP2.08
Rot. Bonds6

About 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione (PubChem CID 6999506) has the molecular formula C24H30N3O2+ and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione
PubChem CID6999506
Molecular FormulaC24H30N3O2+
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione
SMILESCc1ccc(C)c(N2CC[NH+](CCCCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C24H29N3O2/c1-18-9-10-19(2)22(17-18)26-15-13-25(14-16-26)11-5-6-12-27-23(28)20-7-3-4-8-21(20)24(27)29/h3-4,7-10,17H,5-6,11-16H2,1-2H3/p+1
InChIKeyPBYXRFVTABFPGW-UHFFFAOYSA-O
XLogP2.08
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate
CID 139063276
2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione
CID 8597983
1-(2,5-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7441235
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 8690663
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
N-(2,5-dimethylphenyl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 3354455
2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione
CID 7802856
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one
CID 53037539
2-[4-(oxiran-2-yl)butyl]isoindole-1,3-dione
CID 15410507
1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 7440851

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione (CID 6999506) is 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione is Cc1ccc(C)c(N2CC[NH+](CCCCN3C(=O)c4ccccc4C3=O)CC2)c1.
What is the InChIKey of 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is PBYXRFVTABFPGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3O2/c1-18-9-10-19(2)22(17-18)26-15-13-25(14-16-26)11-5-6-12-27-23(28)20-7-3-4-8-21(20)24(27)29/h3-4,7-10,17H,5-6,11-16H2,1-2H3/p+1.
What are the key properties of 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 392.52 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 6999506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).