[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium

C20H14NO5+ — CID 135567023

IUPAC[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium
SMILES[NH3+]c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C20H13NO5/c21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25)/p+1
InChIKeyUTUYQGGHTUQHQQ-UHFFFAOYSA-O
MW348.33 g/mol
LogP2.84
Rot. Bonds2

About [3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium

[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium (PubChem CID 135567023) has the molecular formula C20H14NO5+ and a molecular weight of 348.33 g/mol. Its IUPAC name is [3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium.

Molecular Properties

Compound Name[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium
PubChem CID135567023
Molecular FormulaC20H14NO5+
Molecular Weight348.33 g/mol
Exact Mass348.09
IUPAC Name[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium
SMILES[NH3+]c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C20H13NO5/c21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25)/p+1
InChIKeyUTUYQGGHTUQHQQ-UHFFFAOYSA-O
XLogP2.84
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium?
The IUPAC name of [3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium (CID 135567023) is [3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium.
What is the SMILES notation for [3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium?
The canonical SMILES for [3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium is [NH3+]c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of [3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium?
The InChIKey is UTUYQGGHTUQHQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13NO5/c21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25)/p+1.
What are the key properties of [3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium?
[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium has a molecular weight of 348.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]azanium is sourced from PubChem (CID 135567023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).