4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide

C23H26F2IN3OS — CID 70675795

IUPAC4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide
SMILESCc1cc(=[N+]2CCC(F)(F)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.[I-]
InChIInChI=1S/C23H26F2N3OS.HI/c1-15-11-17(27-5-3-23(24,25)4-6-27)13-19-21(15)26-22-16(2)12-18(14-20(22)30-19)28-7-9-29-10-8-28;/h11-14H,3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyUJSQJPGGONDVGB-UHFFFAOYSA-M
MW557.45 g/mol
LogP1.06
Rot. Bonds1

About 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide

4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide (PubChem CID 70675795) has the molecular formula C23H26F2IN3OS and a molecular weight of 557.45 g/mol. Its IUPAC name is 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide.

Molecular Properties

Compound Name4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide
PubChem CID70675795
Molecular FormulaC23H26F2IN3OS
Molecular Weight557.45 g/mol
Exact Mass557.08
IUPAC Name4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide
SMILESCc1cc(=[N+]2CCC(F)(F)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.[I-]
InChIInChI=1S/C23H26F2N3OS.HI/c1-15-11-17(27-5-3-23(24,25)4-6-27)13-19-21(15)26-22-16(2)12-18(14-20(22)30-19)28-7-9-29-10-8-28;/h11-14H,3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyUJSQJPGGONDVGB-UHFFFAOYSA-M
XLogP1.06
TPSA28.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide?
The IUPAC name of 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide (CID 70675795) is 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide.
What is the SMILES notation for 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide?
The canonical SMILES for 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide is Cc1cc(=[N+]2CCC(F)(F)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.[I-].
What is the InChIKey of 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide?
The InChIKey is UJSQJPGGONDVGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26F2N3OS.HI/c1-15-11-17(27-5-3-23(24,25)4-6-27)13-19-21(15)26-22-16(2)12-18(14-20(22)30-19)28-7-9-29-10-8-28;/h11-14H,3-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide?
4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide has a molecular weight of 557.45 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4,4-difluoropiperidin-1-ium-1-ylidene)-1,9-dimethylphenothiazin-3-yl]morpholine iodide is sourced from PubChem (CID 70675795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).