[9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C31H28N5O6+ — CID 75628519

About [9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 75628519) has the molecular formula C31H28N5O6+ and a molecular weight of 566.59 g/mol. Its IUPAC name is [9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 75628519
• Molecular Formula: C31H28N5O6+
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.20
• IUPAC Name: [9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc2c(-c3cc(CC(=O)ON4C(=O)CCC4=O)ccc3C(=O)C=[N+]=[N-])c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C31H28N5O6/c1-34(2)19-6-9-22-26(15-19)41-27-16-20(35(3)4)7-10-23(27)31(22)24-13-18(5-8-21(24)25(37)17-33-32)14-30(40)42-36-28(38)11-12-29(36)39/h5-10,13,15-17H,11-12,14H2,1-4H3/q+1
• InChIKey: INVBHXDBAPFHJS-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 136.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 75628519) is [9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3cc(CC(=O)ON4C(=O)CCC4=O)ccc3C(=O)C=[N+]=[N-])c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of [9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is INVBHXDBAPFHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N5O6/c1-34(2)19-6-9-22-26(15-19)41-27-16-20(35(3)4)7-10-23(27)31(22)24-13-18(5-8-21(24)25(37)17-33-32)14-30(40)42-36-28(38)11-12-29(36)39/h5-10,13,15-17H,11-12,14H2,1-4H3/q+1.

What are the key properties of [9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 566.59 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 75628519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).