[6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium

C23H22FN2O+ — CID 154715794

IUPAC[6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(F)cc3)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C23H22FN2O/c1-25(2)17-9-11-19-21(13-17)27-22-14-18(26(3)4)10-12-20(22)23(19)15-5-7-16(24)8-6-15/h5-14H,1-4H3/q+1
InChIKeyGOXBYGXEJPNGHU-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.44
Rot. Bonds2

About [6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium

[6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium (PubChem CID 154715794) has the molecular formula C23H22FN2O+ and a molecular weight of 361.44 g/mol. Its IUPAC name is [6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium
PubChem CID154715794
Molecular FormulaC23H22FN2O+
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name[6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(F)cc3)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C23H22FN2O/c1-25(2)17-9-11-19-21(13-17)27-22-14-18(26(3)4)10-12-20(22)23(19)15-5-7-16(24)8-6-15/h5-14H,1-4H3/q+1
InChIKeyGOXBYGXEJPNGHU-UHFFFAOYSA-N
XLogP4.44
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium (CID 154715794) is [6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(F)cc3)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is GOXBYGXEJPNGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN2O/c1-25(2)17-9-11-19-21(13-17)27-22-14-18(26(3)4)10-12-20(22)23(19)15-5-7-16(24)8-6-15/h5-14H,1-4H3/q+1.
What are the key properties of [6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium?
[6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 361.44 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-(4-fluorophenyl)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 154715794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).