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

C28H31N2O3+ — CID 6695

IUPAC[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1
InChIKeyCVAVMIODJQHEEH-UHFFFAOYSA-O
MW443.57 g/mol
LogP5.56
Rot. Bonds7

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

[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 6695) has the molecular formula C28H31N2O3+ and a molecular weight of 443.57 g/mol. Its IUPAC name is [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID6695
Molecular FormulaC28H31N2O3+
Molecular Weight443.57 g/mol
Exact Mass443.23
IUPAC Name[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1
InChIKeyCVAVMIODJQHEEH-UHFFFAOYSA-O
XLogP5.56
TPSA56.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
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-(diethylamino)xanthen-3-ylidene]-diethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

Rhodamine B
CID 6694
Rhodamine 123
CID 9929799
Nile Red
CID 65182
rhodamine WT
CID 37718
Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate hydrochloride (1:1)
CID 13806
N-(4-(7-diethylamino-4-methylcoumarin-3-yl)phenyl)maleimide
CID 122042
Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate
CID 13807
rhodamine 6G cation
CID 65211
Solvent Red 49
CID 62357
3,6-Diamino-9-(2-(methoxycarbonyl)phenyl)xanthylium chloride
CID 65217
Rhodamine 110
CID 65203
Rhodamine 640 Perchlorate
CID 153490

Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 6695) is [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is CVAVMIODJQHEEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1.
What are the key properties of [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 443.57 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 6695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).