[9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride

C26H27ClN2O3 — CID 2751612

IUPAC[9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride
SMILESCCNc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
InChIInChI=1S/C26H26N2O3.ClH/c1-4-27-17-11-13-21-23(15-17)31-24-16-18(28(5-2)6-3)12-14-22(24)25(21)19-9-7-8-10-20(19)26(29)30;/h7-16H,4-6H2,1-3H3,(H,29,30);1H
InChIKeyJSQFXMIMWAKJQJ-UHFFFAOYSA-N
MW450.97 g/mol
LogP2.15
Rot. Bonds6

About [9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride

[9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride (PubChem CID 2751612) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is [9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride.

Molecular Properties

Compound Name[9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride
PubChem CID2751612
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name[9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride
SMILESCCNc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
InChIInChI=1S/C26H26N2O3.ClH/c1-4-27-17-11-13-21-23(15-17)31-24-16-18(28(5-2)6-3)12-14-22(24)25(21)19-9-7-8-10-20(19)26(29)30;/h7-16H,4-6H2,1-3H3,(H,29,30);1H
InChIKeyJSQFXMIMWAKJQJ-UHFFFAOYSA-N
XLogP2.15
TPSA65.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride?
The IUPAC name of [9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride (CID 2751612) is [9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride.
What is the SMILES notation for [9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride?
The canonical SMILES for [9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride is CCNc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-].
What is the InChIKey of [9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride?
The InChIKey is JSQFXMIMWAKJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3.ClH/c1-4-27-17-11-13-21-23(15-17)31-24-16-18(28(5-2)6-3)12-14-22(24)25(21)19-9-7-8-10-20(19)26(29)30;/h7-16H,4-6H2,1-3H3,(H,29,30);1H.
What are the key properties of [9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride?
[9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride has a molecular weight of 450.97 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-diethylazanium chloride is sourced from PubChem (CID 2751612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).