[6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide

C25H28BrN3S — CID 44565969

IUPAC[6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide
SMILESCN(C)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1.[Br-]
InChIInChI=1S/C25H28N3S.BrH/c1-26(2)18-9-7-17(8-10-18)25-21-13-11-19(27(3)4)15-23(21)29-24-16-20(28(5)6)12-14-22(24)25;/h7-16H,1-6H3;1H/q+1;/p-1
InChIKeyZXBUYHQDELDWNW-UHFFFAOYSA-M
MW482.49 g/mol
LogP1.84
Rot. Bonds3

About [6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide

[6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide (PubChem CID 44565969) has the molecular formula C25H28BrN3S and a molecular weight of 482.49 g/mol. Its IUPAC name is [6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide.

Molecular Properties

Compound Name[6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide
PubChem CID44565969
Molecular FormulaC25H28BrN3S
Molecular Weight482.49 g/mol
Exact Mass481.12
IUPAC Name[6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide
SMILESCN(C)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1.[Br-]
InChIInChI=1S/C25H28N3S.BrH/c1-26(2)18-9-7-17(8-10-18)25-21-13-11-19(27(3)4)15-23(21)29-24-16-20(28(5)6)12-14-22(24)25;/h7-16H,1-6H3;1H/q+1;/p-1
InChIKeyZXBUYHQDELDWNW-UHFFFAOYSA-M
XLogP1.84
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 51.84
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-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide?
The IUPAC name of [6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide (CID 44565969) is [6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide.
What is the SMILES notation for [6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide?
The canonical SMILES for [6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide is CN(C)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)cc1.[Br-].
What is the InChIKey of [6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide?
The InChIKey is ZXBUYHQDELDWNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28N3S.BrH/c1-26(2)18-9-7-17(8-10-18)25-21-13-11-19(27(3)4)15-23(21)29-24-16-20(28(5)6)12-14-22(24)25;/h7-16H,1-6H3;1H/q+1;/p-1.
What are the key properties of [6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide?
[6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide has a molecular weight of 482.49 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-[4-(dimethylamino)phenyl]thioxanthen-3-ylidene]-dimethylazanium bromide is sourced from PubChem (CID 44565969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).