[2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium

C31H37N4O5+ — CID 156792142

About [2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium

[2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium (PubChem CID 156792142) has the molecular formula C31H37N4O5+ and a molecular weight of 545.66 g/mol. Its IUPAC name is [2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium
• PubChem CID: 156792142
• Molecular Formula: C31H37N4O5+
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.28
• IUPAC Name: [2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium
• SMILES: C[N+](C)=CC(Cc1ccccc1)C(=O)N1CCCC[C@H]1COc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C31H36N4O5/c1-33(2)18-23(16-21-8-4-3-5-9-21)30(38)34-15-7-6-10-24(34)20-40-25-11-12-26-22(17-25)19-35(31(26)39)27-13-14-28(36)32-29(27)37/h3-5,8-9,11-12,17-18,23-24,27H,6-7,10,13-16,19-20H2,1-2H3/p+1/t23?,24-,27?/m0/s1
• InChIKey: ORWKJNKLHPVZMZ-IDZWTHILSA-O
• XLogP: 2.41
• TPSA: 99.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium?

The IUPAC name of [2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium (CID 156792142) is [2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium.

What is the SMILES notation for [2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium?

The canonical SMILES for [2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium is C[N+](C)=CC(Cc1ccccc1)C(=O)N1CCCC[C@H]1COc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of [2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium?

The InChIKey is ORWKJNKLHPVZMZ-IDZWTHILSA-O. The full InChI is InChI=1S/C31H36N4O5/c1-33(2)18-23(16-21-8-4-3-5-9-21)30(38)34-15-7-6-10-24(34)20-40-25-11-12-26-22(17-25)19-35(31(26)39)27-13-14-28(36)32-29(27)37/h3-5,8-9,11-12,17-18,23-24,27H,6-7,10,13-16,19-20H2,1-2H3/p+1/t23?,24-,27?/m0/s1.

What are the key properties of [2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium?

[2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium has a molecular weight of 545.66 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-benzyl-3-[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]-3-oxopropylidene]-dimethylazanium is sourced from PubChem (CID 156792142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).