7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate

C23H23F6N5O2S — CID 87410294

IUPAC7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate
SMILESFC(F)(F)c1cc(N2CCNCC2)cc2sc3cc(=[N+]4CCNCC4)ccc-3nc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H23F3N5S.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,11-13,25-26H,3-10H2;(H,6,7)/q+1;/p-1
InChIKeyNFBOIQZBEOUBMO-UHFFFAOYSA-M
MW547.53 g/mol
LogP1.50
Rot. Bonds1

About 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate

7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate (PubChem CID 87410294) has the molecular formula C23H23F6N5O2S and a molecular weight of 547.53 g/mol. Its IUPAC name is 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate
PubChem CID87410294
Molecular FormulaC23H23F6N5O2S
Molecular Weight547.53 g/mol
Exact Mass547.15
IUPAC Name7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate
SMILESFC(F)(F)c1cc(N2CCNCC2)cc2sc3cc(=[N+]4CCNCC4)ccc-3nc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H23F3N5S.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,11-13,25-26H,3-10H2;(H,6,7)/q+1;/p-1
InChIKeyNFBOIQZBEOUBMO-UHFFFAOYSA-M
XLogP1.50
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.53
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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;2,2,2-trifluoroacetate?
The IUPAC name of 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate (CID 87410294) is 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate.
What is the SMILES notation for 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate?
The canonical SMILES for 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate is FC(F)(F)c1cc(N2CCNCC2)cc2sc3cc(=[N+]4CCNCC4)ccc-3nc12.O=C([O-])C(F)(F)F.
What is the InChIKey of 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate?
The InChIKey is NFBOIQZBEOUBMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23F3N5S.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,11-13,25-26H,3-10H2;(H,6,7)/q+1;/p-1.
What are the key properties of 7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate?
7-piperazin-1-ium-1-ylidene-3-piperazin-1-yl-1-(trifluoromethyl)phenothiazine;2,2,2-trifluoroacetate has a molecular weight of 547.53 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetate is sourced from PubChem (CID 87410294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).