2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate

C31H28N4O6 — CID 131952946

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate (PubChem CID 131952946) has the molecular formula C31H28N4O6 and a molecular weight of 552.59 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate
• PubChem CID: 131952946
• Molecular Formula: C31H28N4O6
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.20
• IUPAC Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate
• SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCCN4C(=O)C=CC4=O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C31H28N4O6/c1-33(2)19-6-9-22-25(16-19)41-26-17-20(34(3)4)7-10-23(26)29(22)21-8-5-18(15-24(21)31(39)40)30(38)32-13-14-35-27(36)11-12-28(35)37/h5-12,15-17H,13-14H2,1-4H3,(H-,32,38,39,40)
• InChIKey: HYACBXLPESBYIP-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 126.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate?

The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate (CID 131952946) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate.

What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate?

The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCN4C(=O)C=CC4=O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate?

The InChIKey is HYACBXLPESBYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O6/c1-33(2)19-6-9-22-25(16-19)41-26-17-20(34(3)4)7-10-23(26)29(22)21-8-5-18(15-24(21)31(39)40)30(38)32-13-14-35-27(36)11-12-28(35)37/h5-12,15-17H,13-14H2,1-4H3,(H-,32,38,39,40).

What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate?

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate has a molecular weight of 552.59 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate is sourced from PubChem (CID 131952946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).