[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium

C16H18N3S+ — CID 4139

💊View drug profile → methylthioninium chloride
IUPAC[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
InChIKeyRBTBFTRPCNLSDE-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.50
Rot. Bonds1

About [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium

[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium (PubChem CID 4139) has the molecular formula C16H18N3S+ and a molecular weight of 284.41 g/mol. Its IUPAC name is [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium
PubChem CID4139
Molecular FormulaC16H18N3S+
Molecular Weight284.41 g/mol
Exact Mass284.12
IUPAC Name[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
InChIKeyRBTBFTRPCNLSDE-UHFFFAOYSA-N
XLogP2.50
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.50
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'}

Analyze [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methylene Blue
CID 6099
Methylene Blue Trihydrate
CID 104827
Giemsa Stain
CID 13735
3-Imino-3H-phenothiazin-7-amine-hydrogen chloride (1:1)
CID 65043
Methylene Green
CID 75889
7-Amino-3H-phenothiazin-3-iminium
CID 462371
3H-Phenothiazin-3-one, 7-(dimethylamino)-
CID 73024
N,N-Dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium chloride
CID 68275
Azure II
CID 16218618
(7-(Dimethylamino)phenothiazin-3-ylidene)-dimethylazanium;chloride;hydrate
CID 16211647
Azure C
CID 135421845
Dimethylmethylene blue
CID 123898

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium (CID 4139) is [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium is CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.
What is the InChIKey of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium?
The InChIKey is RBTBFTRPCNLSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1.
What are the key properties of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium?
[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium has a molecular weight of 284.41 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 4139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).