2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride

C22H28Cl2F3N3O4S — CID 129318394

IUPAC2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride
SMILESCl.Cl.O=S1c2ccccc2N(CCC[N+]2([O-])CC[N+]([O-])(CCO)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H26F3N3O4S.2ClH/c23-22(24,25)17-6-7-21-19(16-17)26(18-4-1-2-5-20(18)33(21)32)8-3-9-27(30)10-12-28(31,13-11-27)14-15-29;;/h1-2,4-7,16,29H,3,8-15H2;2*1H
InChIKeyOXHHSHYWSFSBMV-UHFFFAOYSA-N
MW558.45 g/mol
LogP4.19
Rot. Bonds6

About 2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride

2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride (PubChem CID 129318394) has the molecular formula C22H28Cl2F3N3O4S and a molecular weight of 558.45 g/mol. Its IUPAC name is 2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride
PubChem CID129318394
Molecular FormulaC22H28Cl2F3N3O4S
Molecular Weight558.45 g/mol
Exact Mass557.11
IUPAC Name2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride
SMILESCl.Cl.O=S1c2ccccc2N(CCC[N+]2([O-])CC[N+]([O-])(CCO)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H26F3N3O4S.2ClH/c23-22(24,25)17-6-7-21-19(16-17)26(18-4-1-2-5-20(18)33(21)32)8-3-9-27(30)10-12-28(31,13-11-27)14-15-29;;/h1-2,4-7,16,29H,3,8-15H2;2*1H
InChIKeyOXHHSHYWSFSBMV-UHFFFAOYSA-N
XLogP4.19
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride (CID 129318394) is 2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride is Cl.Cl.O=S1c2ccccc2N(CCC[N+]2([O-])CC[N+]([O-])(CCO)CC2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride?
The InChIKey is OXHHSHYWSFSBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S.2ClH/c23-22(24,25)17-6-7-21-19(16-17)26(18-4-1-2-5-20(18)33(21)32)8-3-9-27(30)10-12-28(31,13-11-27)14-15-29;;/h1-2,4-7,16,29H,3,8-15H2;2*1H.
What are the key properties of 2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride?
2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride has a molecular weight of 558.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dioxido-4-[3-[5-oxo-2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazine-1,4-diium-1-yl]ethanol;dihydrochloride is sourced from PubChem (CID 129318394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).