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

C26H22N2O3 — CID 151007000

IUPAC2-[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
SMILES[2H]C1([2H])N(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5C([2H])([2H])C([2H])([2H])C5([2H])[2H])cc-4oc3c2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C26H22N2O3/c29-26(30)20-6-2-1-5-19(20)25-21-9-7-17(27-11-3-12-27)15-23(21)31-24-16-18(8-10-22(24)25)28-13-4-14-28/h1-2,5-10,15-16H,3-4,11-14H2/i3D2,4D2,11D2,12D2,13D2,14D2
InChIKeyLVHKBPQDBYFYOH-SOFAOZKJSA-N
MW422.55 g/mol
LogP2.95
Rot. Bonds3

About 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

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 (PubChem CID 151007000) has the molecular formula C26H22N2O3 and a molecular weight of 422.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID151007000
Molecular FormulaC26H22N2O3
Molecular Weight422.55 g/mol
Exact Mass422.24
IUPAC Name2-[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
SMILES[2H]C1([2H])N(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5C([2H])([2H])C([2H])([2H])C5([2H])[2H])cc-4oc3c2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C26H22N2O3/c29-26(30)20-6-2-1-5-19(20)25-21-9-7-17(27-11-3-12-27)15-23(21)31-24-16-18(8-10-22(24)25)28-13-4-14-28/h1-2,5-10,15-16H,3-4,11-14H2/i3D2,4D2,11D2,12D2,13D2,14D2
InChIKeyLVHKBPQDBYFYOH-SOFAOZKJSA-N
XLogP2.95
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
CID 140772600
2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772601
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-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate
CID 158198833
2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate
CID 140761020
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
4-[3-(4-methylpiperazin-1-ium-1-ylidene)-6-(4-methylpiperazin-1-yl)xanthen-9-yl]benzoate
CID 172827740
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])N(c2ccc3c(-c4ccccc4C(=O)[O-])c4ccc(=[N+]5C([2H])([2H])C([2H])([2H])C5([2H])[2H])cc-4oc3c2)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 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?
The InChIKey is LVHKBPQDBYFYOH-SOFAOZKJSA-N. The full InChI is InChI=1S/C26H22N2O3/c29-26(30)20-6-2-1-5-19(20)25-21-9-7-17(27-11-3-12-27)15-23(21)31-24-16-18(8-10-22(24)25)28-13-4-14-28/h1-2,5-10,15-16H,3-4,11-14H2/i3D2,4D2,11D2,12D2,13D2,14D2.
What are the key properties of 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?
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 has a molecular weight of 422.55 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151007000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).