2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide

C27H23N2O5+ — CID 159243525

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
SMILESO=C(O)c1ccccc1-c1c2ccc(=[N+]3CCC3)cc-2oc2cc(N3CCC3)ccc12.O=C=O
InChIInChI=1S/C26H22N2O3.CO2/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;2-1-3/h1-2,5-10,15-16H,3-4,11-14H2;/p+1
InChIKeyQUOSKZBUZUEQMB-UHFFFAOYSA-O
MW455.49 g/mol
LogP3.71
Rot. Bonds3

About 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide (PubChem CID 159243525) has the molecular formula C27H23N2O5+ and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
PubChem CID159243525
Molecular FormulaC27H23N2O5+
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
SMILESO=C(O)c1ccccc1-c1c2ccc(=[N+]3CCC3)cc-2oc2cc(N3CCC3)ccc12.O=C=O
InChIInChI=1S/C26H22N2O3.CO2/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;2-1-3/h1-2,5-10,15-16H,3-4,11-14H2;/p+1
InChIKeyQUOSKZBUZUEQMB-UHFFFAOYSA-O
XLogP3.71
TPSA90.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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]-4-methylbenzoate
CID 140772598
2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate
CID 140761020
2,2-dimethylpropane;2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzene-1,3-diol
CID 123314848
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-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772601
1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone
CID 145053886
1-(6-piperidin-1-ium-1-ylidene-9-thiophen-2-ylxanthen-3-yl)piperidine chloride
CID 25140221
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-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid
CID 126598712
2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
CID 140772600
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]benzoic acid
CID 156625905

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide (CID 159243525) is 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide is O=C(O)c1ccccc1-c1c2ccc(=[N+]3CCC3)cc-2oc2cc(N3CCC3)ccc12.O=C=O.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide?
The InChIKey is QUOSKZBUZUEQMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22N2O3.CO2/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;2-1-3/h1-2,5-10,15-16H,3-4,11-14H2;/p+1.
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide?
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide has a molecular weight of 455.49 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide is sourced from PubChem (CID 159243525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).