[6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium

C16H17FN3S+ — CID 59088644

IUPAC[6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium
SMILESCNc1c(C)cc2nc3ccc(=[N+](C)C)cc-3sc2c1F
InChIInChI=1S/C16H16FN3S/c1-9-7-12-16(14(17)15(9)18-2)21-13-8-10(20(3)4)5-6-11(13)19-12/h5-8H,1-4H3/p+1
InChIKeyATICCCQYNCFXNT-UHFFFAOYSA-O
MW302.40 g/mol
LogP2.92
Rot. Bonds1

About [6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium

[6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium (PubChem CID 59088644) has the molecular formula C16H17FN3S+ and a molecular weight of 302.40 g/mol. Its IUPAC name is [6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium
PubChem CID59088644
Molecular FormulaC16H17FN3S+
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name[6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium
SMILESCNc1c(C)cc2nc3ccc(=[N+](C)C)cc-3sc2c1F
InChIInChI=1S/C16H16FN3S/c1-9-7-12-16(14(17)15(9)18-2)21-13-8-10(20(3)4)5-6-11(13)19-12/h5-8H,1-4H3/p+1
InChIKeyATICCCQYNCFXNT-UHFFFAOYSA-O
XLogP2.92
TPSA27.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium?
The IUPAC name of [6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium (CID 59088644) is [6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium is CNc1c(C)cc2nc3ccc(=[N+](C)C)cc-3sc2c1F.
What is the InChIKey of [6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium?
The InChIKey is ATICCCQYNCFXNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16FN3S/c1-9-7-12-16(14(17)15(9)18-2)21-13-8-10(20(3)4)5-6-11(13)19-12/h5-8H,1-4H3/p+1.
What are the key properties of [6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium?
[6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium has a molecular weight of 302.40 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-8-methyl-7-(methylamino)phenothiazin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 59088644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).