[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride

C18H22ClN3S — CID 2753311

IUPAC[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
SMILESCCN(CC)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-]
InChIInChI=1S/C18H22N3S.ClH/c1-5-21(6-2)14-8-10-16-18(12-14)22-17-11-13(20(3)4)7-9-15(17)19-16;/h7-12H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyMBROZKCHZBRPNG-UHFFFAOYSA-M
MW347.92 g/mol
LogP0.28
Rot. Bonds3

About [7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride

[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride (PubChem CID 2753311) has the molecular formula C18H22ClN3S and a molecular weight of 347.92 g/mol. Its IUPAC name is [7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
PubChem CID2753311
Molecular FormulaC18H22ClN3S
Molecular Weight347.92 g/mol
Exact Mass347.12
IUPAC Name[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
SMILESCCN(CC)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-]
InChIInChI=1S/C18H22N3S.ClH/c1-5-21(6-2)14-8-10-16-18(12-14)22-17-11-13(20(3)4)7-9-15(17)19-16;/h7-12H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyMBROZKCHZBRPNG-UHFFFAOYSA-M
XLogP0.28
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.92
LogP ≤ 50.28
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-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride?
The IUPAC name of [7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride (CID 2753311) is [7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride?
The canonical SMILES for [7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride is CCN(CC)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-].
What is the InChIKey of [7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride?
The InChIKey is MBROZKCHZBRPNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N3S.ClH/c1-5-21(6-2)14-8-10-16-18(12-14)22-17-11-13(20(3)4)7-9-15(17)19-16;/h7-12H,5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride?
[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride has a molecular weight of 347.92 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 2753311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).