2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione

C21H21N2O2+ — CID 8554728

IUPAC2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H20N2O2/c24-20-18-8-4-5-9-19(18)21(25)23(20)15-14-22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-10H,11-15H2/p+1
InChIKeyYSVQLLNPDYCBTG-UHFFFAOYSA-O
MW333.41 g/mol
LogP1.65
Rot. Bonds4

About 2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione

2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 8554728) has the molecular formula C21H21N2O2+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione
PubChem CID8554728
Molecular FormulaC21H21N2O2+
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC Name2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H20N2O2/c24-20-18-8-4-5-9-19(18)21(25)23(20)15-14-22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-10H,11-15H2/p+1
InChIKeyYSVQLLNPDYCBTG-UHFFFAOYSA-O
XLogP1.65
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione
CID 8597983
2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione
CID 9259670
2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 8690663
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8578167
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
CID 6922522
2-[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 11930919
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[2-(2-phenylanilino)ethyl]isoindole-1,3-dione
CID 23827824
2-(morpholin-4-ium-4-ylmethyl)isoindole-1,3-dione
CID 3462694
hydron;2-propylisoindole-1,3-dione
CID 174827386

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione (CID 8554728) is 2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC[NH+]1CC=C(c2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is YSVQLLNPDYCBTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N2O2/c24-20-18-8-4-5-9-19(18)21(25)23(20)15-14-22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-10H,11-15H2/p+1.
What are the key properties of 2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 333.41 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8554728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).