7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine

C21H23F3N5S+ — CID 87410295

IUPAC7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine
SMILESFC(F)(F)c1cc(N2CCNCC2)cc2sc3cc(=[N+]4CCNCC4)ccc-3nc12
InChIInChI=1S/C21H23F3N5S/c22-21(23,24)16-11-15(29-9-5-26-6-10-29)13-19-20(16)27-17-2-1-14(12-18(17)30-19)28-7-3-25-4-8-28/h1-2,11-13,25-26H,3-10H2/q+1
InChIKeyLQIKZXBPKFKZPY-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.20
Rot. Bonds1

About 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine

7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine (PubChem CID 87410295) has the molecular formula C21H23F3N5S+ and a molecular weight of 434.51 g/mol. Its IUPAC name is 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine.

Molecular Properties

Compound Name7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine
PubChem CID87410295
Molecular FormulaC21H23F3N5S+
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC Name7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine
SMILESFC(F)(F)c1cc(N2CCNCC2)cc2sc3cc(=[N+]4CCNCC4)ccc-3nc12
InChIInChI=1S/C21H23F3N5S/c22-21(23,24)16-11-15(29-9-5-26-6-10-29)13-19-20(16)27-17-2-1-14(12-18(17)30-19)28-7-3-25-4-8-28/h1-2,11-13,25-26H,3-10H2/q+1
InChIKeyLQIKZXBPKFKZPY-UHFFFAOYSA-N
XLogP2.20
TPSA43.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.20
H-Bond Donors ≤ 52
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 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine?
The IUPAC name of 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine (CID 87410295) is 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine.
What is the SMILES notation for 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine?
The canonical SMILES for 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine is FC(F)(F)c1cc(N2CCNCC2)cc2sc3cc(=[N+]4CCNCC4)ccc-3nc12.
What is the InChIKey of 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine?
The InChIKey is LQIKZXBPKFKZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N5S/c22-21(23,24)16-11-15(29-9-5-26-6-10-29)13-19-20(16)27-17-2-1-14(12-18(17)30-19)28-7-3-25-4-8-28/h1-2,11-13,25-26H,3-10H2/q+1.
What are the key properties of 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine?
7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine has a molecular weight of 434.51 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine is sourced from PubChem (CID 87410295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).