dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide

C15H12F3I3N2S — CID 158877850

IUPACdimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide
SMILESC[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.I[I-]I
InChIInChI=1S/C15H12F3N2S.I3/c1-20(2)9-6-7-11-13(8-9)21-12-5-3-4-10(14(12)19-11)15(16,17)18;1-3-2/h3-8H,1-2H3;/q+1;-1
InChIKeyJCQUCNCPXQAWNY-UHFFFAOYSA-N
MW690.05 g/mol
LogP2.23
Rot. Bonds

About dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide

dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide (PubChem CID 158877850) has the molecular formula C15H12F3I3N2S and a molecular weight of 690.05 g/mol. Its IUPAC name is dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide.

Molecular Properties

Compound Namedimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide
PubChem CID158877850
Molecular FormulaC15H12F3I3N2S
Molecular Weight690.05 g/mol
Exact Mass689.78
IUPAC Namedimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide
SMILESC[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.I[I-]I
InChIInChI=1S/C15H12F3N2S.I3/c1-20(2)9-6-7-11-13(8-9)21-12-5-3-4-10(14(12)19-11)15(16,17)18;1-3-2/h3-8H,1-2H3;/q+1;-1
InChIKeyJCQUCNCPXQAWNY-UHFFFAOYSA-N
XLogP2.23
TPSA15.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.05
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide?
The IUPAC name of dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide (CID 158877850) is dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide.
What is the SMILES notation for dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide?
The canonical SMILES for dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide is C[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.I[I-]I.
What is the InChIKey of dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide?
The InChIKey is JCQUCNCPXQAWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N2S.I3/c1-20(2)9-6-7-11-13(8-9)21-12-5-3-4-10(14(12)19-11)15(16,17)18;1-3-2/h3-8H,1-2H3;/q+1;-1.
What are the key properties of dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide?
dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide has a molecular weight of 690.05 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium triiodide is sourced from PubChem (CID 158877850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).