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

C24H25BrN2OS — CID 44566027

IUPAC[6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide
SMILESCOc1cccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)c1.[Br-]
InChIInChI=1S/C24H25N2OS.BrH/c1-25(2)17-9-11-20-22(14-17)28-23-15-18(26(3)4)10-12-21(23)24(20)16-7-6-8-19(13-16)27-5;/h6-15H,1-5H3;1H/q+1;/p-1
InChIKeyYUZBBOXKOJLEPP-UHFFFAOYSA-M
MW469.45 g/mol
LogP1.78
Rot. Bonds3

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

[6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide (PubChem CID 44566027) has the molecular formula C24H25BrN2OS and a molecular weight of 469.45 g/mol. Its IUPAC name is [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide.

Molecular Properties

Compound Name[6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide
PubChem CID44566027
Molecular FormulaC24H25BrN2OS
Molecular Weight469.45 g/mol
Exact Mass468.09
IUPAC Name[6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide
SMILESCOc1cccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)c1.[Br-]
InChIInChI=1S/C24H25N2OS.BrH/c1-25(2)17-9-11-20-22(14-17)28-23-15-18(26(3)4)10-12-21(23)24(20)16-7-6-8-19(13-16)27-5;/h6-15H,1-5H3;1H/q+1;/p-1
InChIKeyYUZBBOXKOJLEPP-UHFFFAOYSA-M
XLogP1.78
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 51.78
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-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide?
The IUPAC name of [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide (CID 44566027) is [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide.
What is the SMILES notation for [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide?
The canonical SMILES for [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide is COc1cccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)c1.[Br-].
What is the InChIKey of [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide?
The InChIKey is YUZBBOXKOJLEPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25N2OS.BrH/c1-25(2)17-9-11-20-22(14-17)28-23-15-18(26(3)4)10-12-21(23)24(20)16-7-6-8-19(13-16)27-5;/h6-15H,1-5H3;1H/q+1;/p-1.
What are the key properties of [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide?
[6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide has a molecular weight of 469.45 g/mol, XLogP of 1.78, 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-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium bromide is sourced from PubChem (CID 44566027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).