[6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium

C23H23N2S+ — CID 11188604

IUPAC[6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccccc3)c3ccc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C23H23N2S/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1
InChIKeyXCNNTOFZVRCYDB-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.77
Rot. Bonds2

About [6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium

[6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium (PubChem CID 11188604) has the molecular formula C23H23N2S+ and a molecular weight of 359.52 g/mol. Its IUPAC name is [6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium
PubChem CID11188604
Molecular FormulaC23H23N2S+
Molecular Weight359.52 g/mol
Exact Mass359.16
IUPAC Name[6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccccc3)c3ccc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C23H23N2S/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1
InChIKeyXCNNTOFZVRCYDB-UHFFFAOYSA-N
XLogP4.77
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.77
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-phenylthioxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium (CID 11188604) is [6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccccc3)c3ccc(=[N+](C)C)cc-3sc2c1.
What is the InChIKey of [6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium?
The InChIKey is XCNNTOFZVRCYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2S/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1.
What are the key properties of [6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium?
[6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium has a molecular weight of 359.52 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-phenylthioxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 11188604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).