(2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate

C33H24N2O9 — CID 164741852

About (2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate

(2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate (PubChem CID 164741852) has the molecular formula C33H24N2O9 and a molecular weight of 592.56 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate
• PubChem CID: 164741852
• Molecular Formula: C33H24N2O9
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.15
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate
• SMILES: C[n+]1[c-]cc(COc2ccc3c(c2)Oc2cc(OCC(=O)ON4C(=O)CCC4=O)ccc2C32OC(=O)c3ccccc32)cc1
• InChI: InChI=1S/C33H24N2O9/c1-34-14-12-20(13-15-34)18-40-21-6-8-25-27(16-21)42-28-17-22(41-19-31(38)44-35-29(36)10-11-30(35)37)7-9-26(28)33(25)24-5-3-2-4-23(24)32(39)43-33/h2-9,12-14,16-17H,10-11,18-19H2,1H3
• InChIKey: PXZFYHGSQDDQGG-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 121.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 (2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate (CID 164741852) is (2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate is C[n+]1[c-]cc(COc2ccc3c(c2)Oc2cc(OCC(=O)ON4C(=O)CCC4=O)ccc2C32OC(=O)c3ccccc32)cc1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate?

The InChIKey is PXZFYHGSQDDQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2O9/c1-34-14-12-20(13-15-34)18-40-21-6-8-25-27(16-21)42-28-17-22(41-19-31(38)44-35-29(36)10-11-30(35)37)7-9-26(28)33(25)24-5-3-2-4-23(24)32(39)43-33/h2-9,12-14,16-17H,10-11,18-19H2,1H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate?

(2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate has a molecular weight of 592.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[6'-[(1-methyl-2H-pyridin-1-ium-2-id-4-yl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetate is sourced from PubChem (CID 164741852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).