1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate

C26H31F3N4O3S — CID 89077287

IUPAC1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate
SMILESCCc1cc(=[N+]2CCC(N)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H31N4OS.C2HF3O2/c1-3-17-13-20(27-6-4-18(25)5-7-27)15-22-24(17)26-23-16(2)12-19(14-21(23)30-22)28-8-10-29-11-9-28;3-2(4,5)1(6)7/h12-15,18H,3-11,25H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyDAKAZMYRORNHEI-UHFFFAOYSA-M
MW536.62 g/mol
LogP2.30
Rot. Bonds2

About 1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate

1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate (PubChem CID 89077287) has the molecular formula C26H31F3N4O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is 1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate
PubChem CID89077287
Molecular FormulaC26H31F3N4O3S
Molecular Weight536.62 g/mol
Exact Mass536.21
IUPAC Name1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate
SMILESCCc1cc(=[N+]2CCC(N)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H31N4OS.C2HF3O2/c1-3-17-13-20(27-6-4-18(25)5-7-27)15-22-24(17)26-23-16(2)12-19(14-21(23)30-22)28-8-10-29-11-9-28;3-2(4,5)1(6)7/h12-15,18H,3-11,25H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyDAKAZMYRORNHEI-UHFFFAOYSA-M
XLogP2.30
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 52.30
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 1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate?
The IUPAC name of 1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate (CID 89077287) is 1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate?
The canonical SMILES for 1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate is CCc1cc(=[N+]2CCC(N)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate?
The InChIKey is DAKAZMYRORNHEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31N4OS.C2HF3O2/c1-3-17-13-20(27-6-4-18(25)5-7-27)15-22-24(17)26-23-16(2)12-19(14-21(23)30-22)28-8-10-29-11-9-28;3-2(4,5)1(6)7/h12-15,18H,3-11,25H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate?
1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate has a molecular weight of 536.62 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-9-methyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-amine;2,2,2-trifluoroacetate is sourced from PubChem (CID 89077287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).