2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate

C32H30N2O7 — CID 140772589

About 2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate

2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate (PubChem CID 140772589) has the molecular formula C32H30N2O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is 2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate
• PubChem CID: 140772589
• Molecular Formula: C32H30N2O7
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.21
• IUPAC Name: 2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate
• SMILES: COC(=O)CC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(CC(=O)OC)C5)cc-4oc3c2)C1
• InChI: InChI=1S/C32H30N2O7/c1-39-29(35)11-19-15-33(16-19)21-7-9-25-27(13-21)41-28-14-22(34-17-20(18-34)12-30(36)40-2)8-10-26(28)31(25)23-5-3-4-6-24(23)32(37)38/h3-10,13-14,19-20H,11-12,15-18H2,1-2H3
• InChIKey: GZHHLNAUIXPCBB-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 112.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate?

The IUPAC name of 2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate (CID 140772589) is 2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate.

What is the SMILES notation for 2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate?

The canonical SMILES for 2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate is COC(=O)CC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(CC(=O)OC)C5)cc-4oc3c2)C1.

What is the InChIKey of 2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate?

The InChIKey is GZHHLNAUIXPCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O7/c1-39-29(35)11-19-15-33(16-19)21-7-9-25-27(13-21)41-28-14-22(34-17-20(18-34)12-30(36)40-2)8-10-26(28)31(25)23-5-3-4-6-24(23)32(37)38/h3-10,13-14,19-20H,11-12,15-18H2,1-2H3.

What are the key properties of 2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate?

2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate has a molecular weight of 554.60 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate is sourced from PubChem (CID 140772589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).