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

C28H31N2O3+ — CID 145186892

IUPAC[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3OC=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C28H31N2O3/c1-5-29(6-2)20-13-15-23-26(17-20)33-27-18-21(30(7-3)8-4)14-16-24(27)28(23)22-11-9-10-12-25(22)32-19-31/h9-19H,5-8H2,1-4H3/q+1
InChIKeyZBIGXXUMCVNSPG-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.40
Rot. Bonds8

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

[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium (PubChem CID 145186892) has the molecular formula C28H31N2O3+ and a molecular weight of 443.57 g/mol. Its IUPAC name is [6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium
PubChem CID145186892
Molecular FormulaC28H31N2O3+
Molecular Weight443.57 g/mol
Exact Mass443.23
IUPAC Name[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3OC=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C28H31N2O3/c1-5-29(6-2)20-13-15-23-26(17-20)33-27-18-21(30(7-3)8-4)14-16-24(27)28(23)22-11-9-10-12-25(22)32-19-31/h9-19H,5-8H2,1-4H3/q+1
InChIKeyZBIGXXUMCVNSPG-UHFFFAOYSA-N
XLogP5.40
TPSA45.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-(2-methylprop-2-enoyloxymethyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 86267538
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
[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-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814
[6-(diethylamino)-9-[2-[methyl(prop-2-ynyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 88566685
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium (CID 145186892) is [6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3OC=O)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium?
The InChIKey is ZBIGXXUMCVNSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2O3/c1-5-29(6-2)20-13-15-23-26(17-20)33-27-18-21(30(7-3)8-4)14-16-24(27)28(23)22-11-9-10-12-25(22)32-19-31/h9-19H,5-8H2,1-4H3/q+1.
What are the key properties of [6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium has a molecular weight of 443.57 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 145186892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).