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

C31H30N2O5 — CID 140772581

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

2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate (PubChem CID 140772581) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate
• PubChem CID: 140772581
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate
• SMILES: CCC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(CC(=O)OC)C5)cc-4oc3c2)C1
• InChI: InChI=1S/C31H30N2O5/c1-3-19-15-32(16-19)21-8-10-25-27(13-21)38-28-14-22(33-17-20(18-33)12-29(34)37-2)9-11-26(28)30(25)23-6-4-5-7-24(23)31(35)36/h4-11,13-14,19-20H,3,12,15-18H2,1-2H3
• InChIKey: GYDPJZOWCIUWBC-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 85.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
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-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate?

The IUPAC name of 2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate (CID 140772581) is 2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate.

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

The canonical SMILES for 2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate is CCC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(CC(=O)OC)C5)cc-4oc3c2)C1.

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

The InChIKey is GYDPJZOWCIUWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-3-19-15-32(16-19)21-8-10-25-27(13-21)38-28-14-22(33-17-20(18-33)12-29(34)37-2)9-11-26(28)30(25)23-6-4-5-7-24(23)31(35)36/h4-11,13-14,19-20H,3,12,15-18H2,1-2H3.

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

2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate has a molecular weight of 510.59 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate is sourced from PubChem (CID 140772581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).