dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide

C15H14F3I3N2S — CID 173075026

IUPACdimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide
SMILESC[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.I.I.[I-]
InChIInChI=1S/C15H12F3N2S.3HI/c1-20(2)9-6-7-11-13(8-9)21-12-5-3-4-10(14(12)19-11)15(16,17)18;;;/h3-8H,1-2H3;3*1H/q+1;;;/p-1
InChIKeyQKJWSPIBYWUOSH-UHFFFAOYSA-M
MW692.06 g/mol
LogP1.69
Rot. Bonds

About dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide

dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide (PubChem CID 173075026) has the molecular formula C15H14F3I3N2S and a molecular weight of 692.06 g/mol. Its IUPAC name is dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide.

Molecular Properties

Compound Namedimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide
PubChem CID173075026
Molecular FormulaC15H14F3I3N2S
Molecular Weight692.06 g/mol
Exact Mass691.80
IUPAC Namedimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide
SMILESC[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.I.I.[I-]
InChIInChI=1S/C15H12F3N2S.3HI/c1-20(2)9-6-7-11-13(8-9)21-12-5-3-4-10(14(12)19-11)15(16,17)18;;;/h3-8H,1-2H3;3*1H/q+1;;;/p-1
InChIKeyQKJWSPIBYWUOSH-UHFFFAOYSA-M
XLogP1.69
TPSA15.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.06
LogP ≤ 51.69
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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Related Compounds

7-(Dimethylamino)-1-trifluoromethylphenothiazin-5-ium triiodide
CID 86667002
5-(diiodo-lambda3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine
CID 141315255
ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine
CID 142320485
Dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;triiodide
CID 158877850
N-[2-(trifluoromethyl)phenyl]phenothiazin-3-imine
CID 174606050
Dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium
CID 86667003
5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine
CID 140584188
N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine
CID 142320327
N-[2-(difluoromethyl)-6-ethylsulfanylphenyl]methanimine
CID 142320439
3-Methyl-7-methylidenephenothiazine
CID 21023278
(7-Methylphenothiazin-3-ylidene)azanium
CID 59336294
Dimethyl-(7-methylphenothiazin-3-ylidene)azanium
CID 59672203

Frequently Asked Questions

What is the IUPAC name of dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide?
The IUPAC name of dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide (CID 173075026) is dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide.
What is the SMILES notation for dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide?
The canonical SMILES for dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide 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;iodide;dihydroiodide?
The InChIKey is QKJWSPIBYWUOSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12F3N2S.3HI/c1-20(2)9-6-7-11-13(8-9)21-12-5-3-4-10(14(12)19-11)15(16,17)18;;;/h3-8H,1-2H3;3*1H/q+1;;;/p-1.
What are the key properties of dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide?
dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide has a molecular weight of 692.06 g/mol, XLogP of 1.69, 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;iodide;dihydroiodide is sourced from PubChem (CID 173075026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).