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

C16H18ClN3S — CID 6099

IUPAC[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-]
InChIInChI=1S/C16H18N3S.ClH/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/q+1;/p-1
InChIKeyCXKWCBBOMKCUKX-UHFFFAOYSA-M
MW319.86 g/mol
LogP-0.50
Rot. Bonds1

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

[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride (PubChem CID 6099) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
PubChem CID6099
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-]
InChIInChI=1S/C16H18N3S.ClH/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/q+1;/p-1
InChIKeyCXKWCBBOMKCUKX-UHFFFAOYSA-M
XLogP-0.50
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 5-0.50
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'}

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Related Compounds

Methylene Blue Trihydrate
CID 104827
Giemsa Stain
CID 13735
Methylene blue cation
CID 4139
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 chloride?
The IUPAC name of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride (CID 6099) is [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride?
The canonical SMILES for [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride is CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-].
What is the InChIKey of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride?
The InChIKey is CXKWCBBOMKCUKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N3S.ClH/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/q+1;/p-1.
What are the key properties of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride?
[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride has a molecular weight of 319.86 g/mol, XLogP of -0.50, 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 chloride is sourced from PubChem (CID 6099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).