[1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium

C22H26F3N4O2S2+ — CID 86667037

IUPAC[1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium
SMILESCCc1cc(=[N+](C)C)cc2sc3cc(N4CCN(S(=O)(=O)C(F)(F)F)CC4)cc(C)c3nc1-2
InChIInChI=1S/C22H26F3N4O2S2/c1-5-15-11-16(27(3)4)12-19-21(15)26-20-14(2)10-17(13-18(20)32-19)28-6-8-29(9-7-28)33(30,31)22(23,24)25/h10-13H,5-9H2,1-4H3/q+1
InChIKeyFZTGKKQDHBKYIO-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.28
Rot. Bonds3

About [1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium

[1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium (PubChem CID 86667037) has the molecular formula C22H26F3N4O2S2+ and a molecular weight of 499.60 g/mol. Its IUPAC name is [1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium
PubChem CID86667037
Molecular FormulaC22H26F3N4O2S2+
Molecular Weight499.60 g/mol
Exact Mass499.14
IUPAC Name[1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium
SMILESCCc1cc(=[N+](C)C)cc2sc3cc(N4CCN(S(=O)(=O)C(F)(F)F)CC4)cc(C)c3nc1-2
InChIInChI=1S/C22H26F3N4O2S2/c1-5-15-11-16(27(3)4)12-19-21(15)26-20-14(2)10-17(13-18(20)32-19)28-6-8-29(9-7-28)33(30,31)22(23,24)25/h10-13H,5-9H2,1-4H3/q+1
InChIKeyFZTGKKQDHBKYIO-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium?
The IUPAC name of [1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium (CID 86667037) is [1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium?
The canonical SMILES for [1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium is CCc1cc(=[N+](C)C)cc2sc3cc(N4CCN(S(=O)(=O)C(F)(F)F)CC4)cc(C)c3nc1-2.
What is the InChIKey of [1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium?
The InChIKey is FZTGKKQDHBKYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N4O2S2/c1-5-15-11-16(27(3)4)12-19-21(15)26-20-14(2)10-17(13-18(20)32-19)28-6-8-29(9-7-28)33(30,31)22(23,24)25/h10-13H,5-9H2,1-4H3/q+1.
What are the key properties of [1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium?
[1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium has a molecular weight of 499.60 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-9-methyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]phenothiazin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 86667037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).