[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate

C16H22ClN3O2S — CID 51001876

IUPAC[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate
SMILESCN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.[Cl-]
InChIInChI=1S/C16H18N3S.ClH.2H2O/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;1H;2*1H2/q+1;;;/p-1
InChIKeyULEZOVPNGWYYGH-UHFFFAOYSA-M
MW355.89 g/mol
LogP-2.15
Rot. Bonds1

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

[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate (PubChem CID 51001876) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate.

Molecular Properties

Compound Name[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate
PubChem CID51001876
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate
SMILESCN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.[Cl-]
InChIInChI=1S/C16H18N3S.ClH.2H2O/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;1H;2*1H2/q+1;;;/p-1
InChIKeyULEZOVPNGWYYGH-UHFFFAOYSA-M
XLogP-2.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 5-2.15
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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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
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
Azure C
CID 135421845

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate?
The IUPAC name of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate (CID 51001876) is [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate.
What is the SMILES notation for [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate?
The canonical SMILES for [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate is CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.[Cl-].
What is the InChIKey of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate?
The InChIKey is ULEZOVPNGWYYGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N3S.ClH.2H2O/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;1H;2*1H2/q+1;;;/p-1.
What are the key properties of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate?
[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;dihydrate has a molecular weight of 355.89 g/mol, XLogP of -2.15, 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;chloride;dihydrate is sourced from PubChem (CID 51001876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).