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

C22H26F3N4O2S2+ — CID 54588593

IUPAC[1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium
SMILESCc1cc(=[N+](C)C)cc2sc3cc(N4CCN(S(=O)(=O)CC(F)(F)F)CC4)cc(C)c3nc1-2
InChIInChI=1S/C22H26F3N4O2S2/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/q+1
InChIKeyAGMKXDDMCQJBJV-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.06
Rot. Bonds3

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

[1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium (PubChem CID 54588593) has the molecular formula C22H26F3N4O2S2+ and a molecular weight of 499.60 g/mol. Its IUPAC name is [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium
PubChem CID54588593
Molecular FormulaC22H26F3N4O2S2+
Molecular Weight499.60 g/mol
Exact Mass499.14
IUPAC Name[1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium
SMILESCc1cc(=[N+](C)C)cc2sc3cc(N4CCN(S(=O)(=O)CC(F)(F)F)CC4)cc(C)c3nc1-2
InChIInChI=1S/C22H26F3N4O2S2/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/q+1
InChIKeyAGMKXDDMCQJBJV-UHFFFAOYSA-N
XLogP3.06
TPSA56.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

CID 76310844
CID 76310844
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CID 54588592
CID 54588592
CID 54588594
CID 54588594
CID 54588595
CID 54588595
CID 58357250
CID 58357250
CID 59459692
CID 59459692
CID 66548313
CID 66548313
CID 68227225
CID 68227225
CID 68291951
CID 68291951
CID 71120866
CID 71120866
CID 86667000
CID 86667000

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?
The IUPAC name of [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium (CID 54588593) is [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium?
The canonical SMILES for [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium is Cc1cc(=[N+](C)C)cc2sc3cc(N4CCN(S(=O)(=O)CC(F)(F)F)CC4)cc(C)c3nc1-2.
What is the InChIKey of [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium?
The InChIKey is AGMKXDDMCQJBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N4O2S2/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/q+1.
What are the key properties of [1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium?
[1,9-dimethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium has a molecular weight of 499.60 g/mol, XLogP of 3.06, 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 is sourced from PubChem (CID 54588593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).