[1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide

C22H26F3IN4O2S2 — CID 54588592

IUPAC[1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCc1cc(=[N+](C)C)cc2sc3cc(N4CCN(S(=O)(=O)CC(F)(F)F)CC4)cc(C)c3nc1-2.[I-]
InChIInChI=1S/C22H26F3N4O2S2.HI/c1-14-9-16(27(3)4)11-18-20(14)26-21-15(2)10-17(12-19(21)32-18)28-5-7-29(8-6-28)33(30,31)13-22(23,24)25;/h9-12H,5-8,13H2,1-4H3;1H/q+1;/p-1
InChIKeyAWQKURIWUUFGLW-UHFFFAOYSA-M
MW626.51 g/mol
LogP0.07
Rot. Bonds3

About [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide

[1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide (PubChem CID 54588592) has the molecular formula C22H26F3IN4O2S2 and a molecular weight of 626.51 g/mol. Its IUPAC name is [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide
PubChem CID54588592
Molecular FormulaC22H26F3IN4O2S2
Molecular Weight626.51 g/mol
Exact Mass626.05
IUPAC Name[1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCc1cc(=[N+](C)C)cc2sc3cc(N4CCN(S(=O)(=O)CC(F)(F)F)CC4)cc(C)c3nc1-2.[I-]
InChIInChI=1S/C22H26F3N4O2S2.HI/c1-14-9-16(27(3)4)11-18-20(14)26-21-15(2)10-17(12-19(21)32-18)28-5-7-29(8-6-28)33(30,31)13-22(23,24)25;/h9-12H,5-8,13H2,1-4H3;1H/q+1;/p-1
InChIKeyAWQKURIWUUFGLW-UHFFFAOYSA-M
XLogP0.07
TPSA56.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.51
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide?
The IUPAC name of [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide (CID 54588592) is [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide.
What is the SMILES notation for [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide?
The canonical SMILES for [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide is Cc1cc(=[N+](C)C)cc2sc3cc(N4CCN(S(=O)(=O)CC(F)(F)F)CC4)cc(C)c3nc1-2.[I-].
What is the InChIKey of [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide?
The InChIKey is AWQKURIWUUFGLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26F3N4O2S2.HI/c1-14-9-16(27(3)4)11-18-20(14)26-21-15(2)10-17(12-19(21)32-18)28-5-7-29(8-6-28)33(30,31)13-22(23,24)25;/h9-12H,5-8,13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide?
[1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide has a molecular weight of 626.51 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium iodide is sourced from PubChem (CID 54588592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).