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

C30H26N2O7 — CID 140772601

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

2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate (PubChem CID 140772601) has the molecular formula C30H26N2O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is 2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
• PubChem CID: 140772601
• Molecular Formula: C30H26N2O7
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.17
• IUPAC Name: 2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
• SMILES: O=C(O)CC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(CC(=O)O)C5)cc-4oc3c2)C1
• InChI: InChI=1S/C30H26N2O7/c33-27(34)9-17-13-31(14-17)19-5-7-23-25(11-19)39-26-12-20(32-15-18(16-32)10-28(35)36)6-8-24(26)29(23)21-3-1-2-4-22(21)30(37)38/h1-8,11-12,17-18H,9-10,13-16H2,(H2-,33,34,35,36,37,38)
• InChIKey: FYHSJUFURIDRBK-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 134.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate?

The IUPAC name of 2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate (CID 140772601) is 2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate.

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

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

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

The InChIKey is FYHSJUFURIDRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O7/c33-27(34)9-17-13-31(14-17)19-5-7-23-25(11-19)39-26-12-20(32-15-18(16-32)10-28(35)36)6-8-24(26)29(23)21-3-1-2-4-22(21)30(37)38/h1-8,11-12,17-18H,9-10,13-16H2,(H2-,33,34,35,36,37,38).

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

2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate has a molecular weight of 526.55 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate is sourced from PubChem (CID 140772601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).