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

C18H20F2N3S+ — CID 58357250

IUPAC[7-(dimethylamino)-1,9-bis(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium
SMILESCN(C)c1cc(CF)c2nc3c(CF)cc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C18H20F2N3S/c1-22(2)13-5-11(9-19)17-15(7-13)24-16-8-14(23(3)4)6-12(10-20)18(16)21-17/h5-8H,9-10H2,1-4H3/q+1
InChIKeyDEZJLZBLWBVXSH-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.44
Rot. Bonds3

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

[7-(dimethylamino)-1,9-bis(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium (PubChem CID 58357250) has the molecular formula C18H20F2N3S+ and a molecular weight of 348.44 g/mol. Its IUPAC name is [7-(dimethylamino)-1,9-bis(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(dimethylamino)-1,9-bis(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium
PubChem CID58357250
Molecular FormulaC18H20F2N3S+
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name[7-(dimethylamino)-1,9-bis(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium
SMILESCN(C)c1cc(CF)c2nc3c(CF)cc(=[N+](C)C)cc-3sc2c1
InChIInChI=1S/C18H20F2N3S/c1-22(2)13-5-11(9-19)17-15(7-13)24-16-8-14(23(3)4)6-12(10-20)18(16)21-17/h5-8H,9-10H2,1-4H3/q+1
InChIKeyDEZJLZBLWBVXSH-UHFFFAOYSA-N
XLogP3.44
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-1,9-bis(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-(dimethylamino)-1,9-bis(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium (CID 58357250) is [7-(dimethylamino)-1,9-bis(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-(dimethylamino)-1,9-bis(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-(dimethylamino)-1,9-bis(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium is CN(C)c1cc(CF)c2nc3c(CF)cc(=[N+](C)C)cc-3sc2c1.
What is the InChIKey of [7-(dimethylamino)-1,9-bis(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium?
The InChIKey is DEZJLZBLWBVXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N3S/c1-22(2)13-5-11(9-19)17-15(7-13)24-16-8-14(23(3)4)6-12(10-20)18(16)21-17/h5-8H,9-10H2,1-4H3/q+1.
What are the key properties of [7-(dimethylamino)-1,9-bis(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium?
[7-(dimethylamino)-1,9-bis(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium has a molecular weight of 348.44 g/mol, XLogP of 3.44, 3 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(fluoromethyl)phenothiazin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 58357250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).