2-[3-(dimethylamino)-6-(dimethylazaniumyl)-9H-xanthen-9-yl]-5-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylcarbamoyl]benzoate

C35H38N4O8 — CID 156598947

About 2-[3-(dimethylamino)-6-(dimethylazaniumyl)-9H-xanthen-9-yl]-5-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylcarbamoyl]benzoate

2-[3-(dimethylamino)-6-(dimethylazaniumyl)-9H-xanthen-9-yl]-5-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylcarbamoyl]benzoate (PubChem CID 156598947) has the molecular formula C35H38N4O8 and a molecular weight of 642.71 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-(dimethylazaniumyl)-9H-xanthen-9-yl]-5-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: 2-[3-(dimethylamino)-6-(dimethylazaniumyl)-9H-xanthen-9-yl]-5-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylcarbamoyl]benzoate
• PubChem CID: 156598947
• Molecular Formula: C35H38N4O8
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.27
• IUPAC Name: 2-[3-(dimethylamino)-6-(dimethylazaniumyl)-9H-xanthen-9-yl]-5-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylcarbamoyl]benzoate
• SMILES: CN(C)c1ccc2c(c1)Oc1cc([NH+](C)C)ccc1C2c1ccc(C(=O)NCCOCCOCCN2C(=O)C=CC2=O)cc1C(=O)[O-]
• InChI: InChI=1S/C35H38N4O8/c1-37(2)23-6-9-26-29(20-23)47-30-21-24(38(3)4)7-10-27(30)33(26)25-8-5-22(19-28(25)35(43)44)34(42)36-13-15-45-17-18-46-16-14-39-31(40)11-12-32(39)41/h5-12,19-21,33H,13-18H2,1-4H3,(H,36,42)(H,43,44)
• InChIKey: ZHKGXRKRYSBHJU-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 141.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-(dimethylamino)-6-(dimethylazaniumyl)-9H-xanthen-9-yl]-5-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylcarbamoyl]benzoate (CID 156598947) is 2-[3-(dimethylamino)-6-(dimethylazaniumyl)-9H-xanthen-9-yl]-5-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylcarbamoyl]benzoate.

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

The canonical SMILES for 2-[3-(dimethylamino)-6-(dimethylazaniumyl)-9H-xanthen-9-yl]-5-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylcarbamoyl]benzoate is CN(C)c1ccc2c(c1)Oc1cc([NH+](C)C)ccc1C2c1ccc(C(=O)NCCOCCOCCN2C(=O)C=CC2=O)cc1C(=O)[O-].

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

The InChIKey is ZHKGXRKRYSBHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O8/c1-37(2)23-6-9-26-29(20-23)47-30-21-24(38(3)4)7-10-27(30)33(26)25-8-5-22(19-28(25)35(43)44)34(42)36-13-15-45-17-18-46-16-14-39-31(40)11-12-32(39)41/h5-12,19-21,33H,13-18H2,1-4H3,(H,36,42)(H,43,44).

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

2-[3-(dimethylamino)-6-(dimethylazaniumyl)-9H-xanthen-9-yl]-5-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylcarbamoyl]benzoate has a molecular weight of 642.71 g/mol, XLogP of 0.87, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dimethylamino)-6-(dimethylazaniumyl)-9H-xanthen-9-yl]-5-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylcarbamoyl]benzoate is sourced from PubChem (CID 156598947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).