4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate

C25H29F3N4O3S — CID 86667060

IUPAC4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate
SMILESCCc1cc(=[N+]2CCNCC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H29N4OS.C2HF3O2/c1-3-17-13-19(26-6-4-24-5-7-26)15-21-23(17)25-22-16(2)12-18(14-20(22)29-21)27-8-10-28-11-9-27;3-2(4,5)1(6)7/h12-15,24H,3-11H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyOWJRXFSPCCJPFJ-UHFFFAOYSA-M
MW522.59 g/mol
LogP1.78
Rot. Bonds2

About 4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate

4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate (PubChem CID 86667060) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is 4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate
PubChem CID86667060
Molecular FormulaC25H29F3N4O3S
Molecular Weight522.59 g/mol
Exact Mass522.19
IUPAC Name4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate
SMILESCCc1cc(=[N+]2CCNCC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H29N4OS.C2HF3O2/c1-3-17-13-19(26-6-4-24-5-7-26)15-21-23(17)25-22-16(2)12-18(14-20(22)29-21)27-8-10-28-11-9-27;3-2(4,5)1(6)7/h12-15,24H,3-11H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyOWJRXFSPCCJPFJ-UHFFFAOYSA-M
XLogP1.78
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 51.78
H-Bond Donors ≤ 51
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 4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate?
The IUPAC name of 4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate (CID 86667060) is 4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate?
The canonical SMILES for 4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate is CCc1cc(=[N+]2CCNCC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate?
The InChIKey is OWJRXFSPCCJPFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29N4OS.C2HF3O2/c1-3-17-13-19(26-6-4-24-5-7-26)15-21-23(17)25-22-16(2)12-18(14-20(22)29-21)27-8-10-28-11-9-27;3-2(4,5)1(6)7/h12-15,24H,3-11H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate?
4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate has a molecular weight of 522.59 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-ethyl-1-methyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-yl)morpholine;2,2,2-trifluoroacetate is sourced from PubChem (CID 86667060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).