bis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate

C25H28F6N4O4S — CID 88536771

IUPACbis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate
SMILESCOCC[N+](CCOC)=c1ccc2nc3c(C(F)(F)F)cc(N4CCNCC4)cc3sc-2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H28F3N4O2S.C2HF3O2/c1-31-11-9-30(10-12-32-2)16-3-4-19-20(14-16)33-21-15-17(29-7-5-27-6-8-29)13-18(22(21)28-19)23(24,25)26;3-2(4,5)1(6)7/h3-4,13-15,27H,5-12H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeySDCJWTXDURIJJI-UHFFFAOYSA-M
MW594.58 g/mol
LogP2.19
Rot. Bonds7

About bis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate

bis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate (PubChem CID 88536771) has the molecular formula C25H28F6N4O4S and a molecular weight of 594.58 g/mol. Its IUPAC name is bis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate
PubChem CID88536771
Molecular FormulaC25H28F6N4O4S
Molecular Weight594.58 g/mol
Exact Mass594.17
IUPAC Namebis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate
SMILESCOCC[N+](CCOC)=c1ccc2nc3c(C(F)(F)F)cc(N4CCNCC4)cc3sc-2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H28F3N4O2S.C2HF3O2/c1-31-11-9-30(10-12-32-2)16-3-4-19-20(14-16)33-21-15-17(29-7-5-27-6-8-29)13-18(22(21)28-19)23(24,25)26;3-2(4,5)1(6)7/h3-4,13-15,27H,5-12H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeySDCJWTXDURIJJI-UHFFFAOYSA-M
XLogP2.19
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.58
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 bis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate?
The IUPAC name of bis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate (CID 88536771) is bis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for bis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for bis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate is COCC[N+](CCOC)=c1ccc2nc3c(C(F)(F)F)cc(N4CCNCC4)cc3sc-2c1.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate?
The InChIKey is SDCJWTXDURIJJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28F3N4O2S.C2HF3O2/c1-31-11-9-30(10-12-32-2)16-3-4-19-20(14-16)33-21-15-17(29-7-5-27-6-8-29)13-18(22(21)28-19)23(24,25)26;3-2(4,5)1(6)7/h3-4,13-15,27H,5-12H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of bis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate?
bis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate has a molecular weight of 594.58 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl)-[7-piperazin-1-yl-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 88536771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).