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

C24H25N2OS+ — CID 44566028

IUPAC[6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium
SMILESCOc1cccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)c1
InChIInChI=1S/C24H25N2OS/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/q+1
InChIKeyDNCPXVSHQLPHLZ-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.78
Rot. Bonds3

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

[6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium (PubChem CID 44566028) has the molecular formula C24H25N2OS+ and a molecular weight of 389.54 g/mol. Its IUPAC name is [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium
PubChem CID44566028
Molecular FormulaC24H25N2OS+
Molecular Weight389.54 g/mol
Exact Mass389.17
IUPAC Name[6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium
SMILESCOc1cccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)c1
InChIInChI=1S/C24H25N2OS/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/q+1
InChIKeyDNCPXVSHQLPHLZ-UHFFFAOYSA-N
XLogP4.78
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.78
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?
The IUPAC name of [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium (CID 44566028) is [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium is COc1cccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc(N(C)C)ccc23)c1.
What is the InChIKey of [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium?
The InChIKey is DNCPXVSHQLPHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2OS/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/q+1.
What are the key properties of [6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium?
[6-(dimethylamino)-9-(3-methoxyphenyl)thioxanthen-3-ylidene]-dimethylazanium has a molecular weight of 389.54 g/mol, XLogP of 4.78, 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 is sourced from PubChem (CID 44566028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).