[6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium

C25H28N3S+ — CID 44566006

IUPAC[6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1cccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)c1
InChIInChI=1S/C25H28N3S/c1-26(2)18-9-7-8-17(14-18)25-21-12-10-19(27(3)4)15-23(21)29-24-16-20(28(5)6)11-13-22(24)25/h7-16H,1-6H3/q+1
InChIKeyQGQYWSAOKUFFKJ-UHFFFAOYSA-N
MW402.59 g/mol
LogP4.84
Rot. Bonds3

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

[6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium (PubChem CID 44566006) has the molecular formula C25H28N3S+ and a molecular weight of 402.59 g/mol. Its IUPAC name is [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium
PubChem CID44566006
Molecular FormulaC25H28N3S+
Molecular Weight402.59 g/mol
Exact Mass402.20
IUPAC Name[6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1cccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)c1
InChIInChI=1S/C25H28N3S/c1-26(2)18-9-7-8-17(14-18)25-21-12-10-19(27(3)4)15-23(21)29-24-16-20(28(5)6)11-13-22(24)25/h7-16H,1-6H3/q+1
InChIKeyQGQYWSAOKUFFKJ-UHFFFAOYSA-N
XLogP4.84
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium (CID 44566006) is [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium is CN(C)c1cccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)c1.
What is the InChIKey of [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium?
The InChIKey is QGQYWSAOKUFFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3S/c1-26(2)18-9-7-8-17(14-18)25-21-12-10-19(27(3)4)15-23(21)29-24-16-20(28(5)6)11-13-22(24)25/h7-16H,1-6H3/q+1.
What are the key properties of [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium?
[6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium has a molecular weight of 402.59 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-[3-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 44566006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).