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

C28H26N2O5 — CID 140772600

IUPAC2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
SMILESCOC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(OC)C5)cc-4oc3c2)C1
InChIInChI=1S/C28H26N2O5/c1-33-19-13-29(14-19)17-7-9-23-25(11-17)35-26-12-18(30-15-20(16-30)34-2)8-10-24(26)27(23)21-5-3-4-6-22(21)28(31)32/h3-12,19-20H,13-16H2,1-2H3
InChIKeyABFQENIIQLWRNU-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.20
Rot. Bonds5

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

2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate (PubChem CID 140772600) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate.

Molecular Properties

Compound Name2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
PubChem CID140772600
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
SMILESCOC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(OC)C5)cc-4oc3c2)C1
InChIInChI=1S/C28H26N2O5/c1-33-19-13-29(14-19)17-7-9-23-25(11-17)35-26-12-18(30-15-20(16-30)34-2)8-10-24(26)27(23)21-5-3-4-6-22(21)28(31)32/h3-12,19-20H,13-16H2,1-2H3
InChIKeyABFQENIIQLWRNU-UHFFFAOYSA-N
XLogP2.20
TPSA77.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-[3-(3-ethylazetidin-1-yl)-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoate
CID 140772581
2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772601
2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)xanthen-9-yl]benzoate
CID 151007000
2-[3-[3-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-ium-1-ylidene]-6-[3-[[3-[2-[2-(diethylamino)phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]azetidin-1-yl]xanthen-9-yl]benzoate
CID 156625861
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525
2,3,5-trifluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 162450269
2,3,4,5-tetrafluoro-6-[3-(3-fluoroazetidin-1-ium-1-ylidene)-6-(3-fluoroazetidin-1-yl)xanthen-9-yl]benzoic acid
CID 162450245
2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid
CID 166026334
2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
CID 132537744
2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate
CID 91865179

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate?
The IUPAC name of 2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate (CID 140772600) is 2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate.
What is the SMILES notation for 2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate?
The canonical SMILES for 2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate is COC1CN(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5CC(OC)C5)cc-4oc3c2)C1.
What is the InChIKey of 2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate?
The InChIKey is ABFQENIIQLWRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-33-19-13-29(14-19)17-7-9-23-25(11-17)35-26-12-18(30-15-20(16-30)34-2)8-10-24(26)27(23)21-5-3-4-6-22(21)28(31)32/h3-12,19-20H,13-16H2,1-2H3.
What are the key properties of 2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate?
2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate has a molecular weight of 470.53 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate is sourced from PubChem (CID 140772600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).