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

C26H27N2O3+ — CID 58120347

IUPAC[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C26H26N2O3/c1-5-28(6-2)18-12-14-22-24(16-18)31-23-15-17(27(3)4)11-13-21(23)25(22)19-9-7-8-10-20(19)26(29)30/h7-16H,5-6H2,1-4H3/p+1
InChIKeyXPMSLTDSISMLHF-UHFFFAOYSA-O
MW415.51 g/mol
LogP4.78
Rot. Bonds5

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

[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 58120347) has the molecular formula C26H27N2O3+ and a molecular weight of 415.51 g/mol. Its IUPAC name is [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID58120347
Molecular FormulaC26H27N2O3+
Molecular Weight415.51 g/mol
Exact Mass415.20
IUPAC Name[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C26H26N2O3/c1-5-28(6-2)18-12-14-22-24(16-18)31-23-15-17(27(3)4)11-13-21(23)25(22)19-9-7-8-10-20(19)26(29)30/h7-16H,5-6H2,1-4H3/p+1
InChIKeyXPMSLTDSISMLHF-UHFFFAOYSA-O
XLogP4.78
TPSA56.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.78
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'}

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Related Compounds

[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid
CID 71206487
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 101251572
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
[6-(diethylamino)-9-[2-[methyl(prop-2-ynyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 88566685
CID 175727431
CID 175727431

Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium (CID 58120347) is [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is XPMSLTDSISMLHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N2O3/c1-5-28(6-2)18-12-14-22-24(16-18)31-23-15-17(27(3)4)11-13-21(23)25(22)19-9-7-8-10-20(19)26(29)30/h7-16H,5-6H2,1-4H3/p+1.
What are the key properties of [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 415.51 g/mol, XLogP of 4.78, 5 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]-dimethylazanium is sourced from PubChem (CID 58120347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).