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

C27H31N2O3+ — CID 129107919

IUPAC[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3OO)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C27H30N2O3/c1-5-28(6-2)19-13-15-22-25(17-19)31-26-18-20(29(7-3)8-4)14-16-23(26)27(22)21-11-9-10-12-24(21)32-30/h9-18H,5-8H2,1-4H3/p+1
InChIKeyMBNGXZOAIYUNAJ-UHFFFAOYSA-O
MW431.56 g/mol
LogP5.71
Rot. Bonds7

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

[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium (PubChem CID 129107919) has the molecular formula C27H31N2O3+ and a molecular weight of 431.56 g/mol. Its IUPAC name is [6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
PubChem CID129107919
Molecular FormulaC27H31N2O3+
Molecular Weight431.56 g/mol
Exact Mass431.23
IUPAC Name[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3OO)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C27H30N2O3/c1-5-28(6-2)19-13-15-22-25(17-19)31-26-18-20(29(7-3)8-4)14-16-23(26)27(22)21-11-9-10-12-24(21)32-30/h9-18H,5-8H2,1-4H3/p+1
InChIKeyMBNGXZOAIYUNAJ-UHFFFAOYSA-O
XLogP5.71
TPSA48.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium (CID 129107919) is [6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3OO)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium?
The InChIKey is MBNGXZOAIYUNAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N2O3/c1-5-28(6-2)19-13-15-22-25(17-19)31-26-18-20(29(7-3)8-4)14-16-23(26)27(22)21-11-9-10-12-24(21)32-30/h9-18H,5-8H2,1-4H3/p+1.
What are the key properties of [6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium has a molecular weight of 431.56 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 129107919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).