2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid

C26H20NO7+ — CID 172576581

IUPAC2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid
SMILESCc1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(=[N+]4CC(C(=O)O)C4)cc-3oc2c1
InChIInChI=1S/C26H19NO7/c1-13-2-5-18-21(8-13)34-22-10-16(27-11-15(12-27)25(30)31)4-7-19(22)23(18)20-9-14(24(28)29)3-6-17(20)26(32)33/h2-10,15H,11-12H2,1H3,(H2-,28,29,30,31,32,33)/p+1/b27-16-
InChIKeyOVEVDJNSPPNYLZ-YUMHPJSZSA-O
MW458.45 g/mol
LogP3.40
Rot. Bonds4

About 2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid

2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid (PubChem CID 172576581) has the molecular formula C26H20NO7+ and a molecular weight of 458.45 g/mol. Its IUPAC name is 2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid.

Molecular Properties

Compound Name2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid
PubChem CID172576581
Molecular FormulaC26H20NO7+
Molecular Weight458.45 g/mol
Exact Mass458.12
IUPAC Name2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid
SMILESCc1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(=[N+]4CC(C(=O)O)C4)cc-3oc2c1
InChIInChI=1S/C26H19NO7/c1-13-2-5-18-21(8-13)34-22-10-16(27-11-15(12-27)25(30)31)4-7-19(22)23(18)20-9-14(24(28)29)3-6-17(20)26(32)33/h2-10,15H,11-12H2,1H3,(H2-,28,29,30,31,32,33)/p+1/b27-16-
InChIKeyOVEVDJNSPPNYLZ-YUMHPJSZSA-O
XLogP3.40
TPSA128.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.40
H-Bond Donors ≤ 53
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-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid
CID 126598712
[9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
CID 58341971
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
CID 135955112
2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
CID 132537744
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
CID 140772600
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772601
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid?
The IUPAC name of 2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid (CID 172576581) is 2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid.
What is the SMILES notation for 2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid?
The canonical SMILES for 2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid is Cc1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(=[N+]4CC(C(=O)O)C4)cc-3oc2c1.
What is the InChIKey of 2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid?
The InChIKey is OVEVDJNSPPNYLZ-YUMHPJSZSA-O. The full InChI is InChI=1S/C26H19NO7/c1-13-2-5-18-21(8-13)34-22-10-16(27-11-15(12-27)25(30)31)4-7-19(22)23(18)20-9-14(24(28)29)3-6-17(20)26(32)33/h2-10,15H,11-12H2,1H3,(H2-,28,29,30,31,32,33)/p+1/b27-16-.
What are the key properties of 2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid?
2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid has a molecular weight of 458.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-carboxyazetidin-1-ium-1-ylidene)-6-methylxanthen-9-yl]terephthalic acid is sourced from PubChem (CID 172576581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).