[7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium

C18H16F6N3S+ — CID 59459692

IUPAC[7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium
SMILESCN(C)c1cc(C(F)(F)F)c2nc3c(C(F)(F)F)cc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C18H16F6N3S/c1-26(2)9-5-11(17(19,20)21)15-13(7-9)28-14-8-10(27(3)4)6-12(16(14)25-15)18(22,23)24/h5-8H,1-4H3/q+1
InChIKeyDAMUOHUMAHJHJI-UHFFFAOYSA-N
MW420.40 g/mol
LogP4.54
Rot. Bonds1

About [7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium

[7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium (PubChem CID 59459692) has the molecular formula C18H16F6N3S+ and a molecular weight of 420.40 g/mol. Its IUPAC name is [7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium
PubChem CID59459692
Molecular FormulaC18H16F6N3S+
Molecular Weight420.40 g/mol
Exact Mass420.10
IUPAC Name[7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium
SMILESCN(C)c1cc(C(F)(F)F)c2nc3c(C(F)(F)F)cc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C18H16F6N3S/c1-26(2)9-5-11(17(19,20)21)15-13(7-9)28-14-8-10(27(3)4)6-12(16(14)25-15)18(22,23)24/h5-8H,1-4H3/q+1
InChIKeyDAMUOHUMAHJHJI-UHFFFAOYSA-N
XLogP4.54
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 54.54
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

Dimethylmethylene blue
CID 123898
New methylene blue
CID 73518
[7-(Dimethylamino)-2-pentylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 122473337
[7-(Dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 122473342
[7-(Dimethylamino)-2-tridecylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 145960950
[7-(Dimethylamino)-2-pentadecylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 145962541
[2-Decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide
CID 162645961
[7-(Dimethylamino)-2-octylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 162646296
[7-(Dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 162667216
[7-(Dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide
CID 162673164
C18H22ClN3S
CID 129723057
3,7-Bis(ethylamino)-2,8-dimethylphenothiazin-5-ium
CID 3856249

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium (CID 59459692) is [7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium is CN(C)c1cc(C(F)(F)F)c2nc3c(C(F)(F)F)cc(=[N+](C)C)cc-3sc2c1.
What is the InChIKey of [7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium?
The InChIKey is DAMUOHUMAHJHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N3S/c1-26(2)9-5-11(17(19,20)21)15-13(7-9)28-14-8-10(27(3)4)6-12(16(14)25-15)18(22,23)24/h5-8H,1-4H3/q+1.
What are the key properties of [7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium?
[7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium has a molecular weight of 420.40 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-1,9-bis(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 59459692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).