[9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride

C28H33ClN2O3 — CID 90356959

IUPAC[9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc2c(c1)OC1=C(C=CC(=[N+](CC)CC)C1)C2c1ccccc1C(=O)O.[Cl-]
InChIInChI=1S/C28H32N2O3.ClH/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;/h9-17,27H,5-8,18H2,1-4H3;1H
InChIKeyCVCJIFOTVVKPML-UHFFFAOYSA-N
MW481.04 g/mol
LogP2.47
Rot. Bonds7

About [9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride

[9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride (PubChem CID 90356959) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is [9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride.

Molecular Properties

Compound Name[9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride
PubChem CID90356959
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name[9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc2c(c1)OC1=C(C=CC(=[N+](CC)CC)C1)C2c1ccccc1C(=O)O.[Cl-]
InChIInChI=1S/C28H32N2O3.ClH/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;/h9-17,27H,5-8,18H2,1-4H3;1H
InChIKeyCVCJIFOTVVKPML-UHFFFAOYSA-N
XLogP2.47
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride?
The IUPAC name of [9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride (CID 90356959) is [9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride.
What is the SMILES notation for [9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride?
The canonical SMILES for [9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride is CCN(CC)c1ccc2c(c1)OC1=C(C=CC(=[N+](CC)CC)C1)C2c1ccccc1C(=O)O.[Cl-].
What is the InChIKey of [9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride?
The InChIKey is CVCJIFOTVVKPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3.ClH/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;/h9-17,27H,5-8,18H2,1-4H3;1H.
What are the key properties of [9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride?
[9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride has a molecular weight of 481.04 g/mol, XLogP of 2.47, 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)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride is sourced from PubChem (CID 90356959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).