[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium

C20H26N3S+ — CID 2724410

IUPAC[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2nc3ccc(=[N+](CC)CC)cc-3sc2c1
InChIInChI=1S/C20H26N3S/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17/h9-14H,5-8H2,1-4H3/q+1
InChIKeyJXBCJUPBVRELNY-UHFFFAOYSA-N
MW340.52 g/mol
LogP4.06
Rot. Bonds5

About [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium

[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium (PubChem CID 2724410) has the molecular formula C20H26N3S+ and a molecular weight of 340.52 g/mol. Its IUPAC name is [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium
PubChem CID2724410
Molecular FormulaC20H26N3S+
Molecular Weight340.52 g/mol
Exact Mass340.18
IUPAC Name[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2nc3ccc(=[N+](CC)CC)cc-3sc2c1
InChIInChI=1S/C20H26N3S/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17/h9-14H,5-8H2,1-4H3/q+1
InChIKeyJXBCJUPBVRELNY-UHFFFAOYSA-N
XLogP4.06
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 54.06
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]-diethylazanium 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
Giemsa Stain
CID 13735
Methylene Blue Trihydrate
CID 104827
Methylene blue cation
CID 4139
Methylene Green
CID 75889
3H-Phenothiazin-3-one, 7-(dimethylamino)-
CID 73024
7-Amino-3H-phenothiazin-3-iminium
CID 462371
N,N-Dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium chloride
CID 68275
Giemsa stain, certified by the Biological Stain Commission
CID 14274774
Azure II
CID 16218618
Dimethylmethylene blue
CID 123898
(7-(Dimethylamino)phenothiazin-3-ylidene)-dimethylazanium;chloride;hydrate
CID 16211647

Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium?
The IUPAC name of [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium (CID 2724410) is [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium.
What is the SMILES notation for [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium?
The canonical SMILES for [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium is CCN(CC)c1ccc2nc3ccc(=[N+](CC)CC)cc-3sc2c1.
What is the InChIKey of [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium?
The InChIKey is JXBCJUPBVRELNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3S/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17/h9-14H,5-8H2,1-4H3/q+1.
What are the key properties of [7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium?
[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium has a molecular weight of 340.52 g/mol, XLogP of 4.06, 5 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]-diethylazanium is sourced from PubChem (CID 2724410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).