2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride

C23H27Cl2F3N2OS — CID 139081764

About 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride

2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride (PubChem CID 139081764) has the molecular formula C23H27Cl2F3N2OS and a molecular weight of 507.45 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride.

Molecular Properties

• Compound Name: 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride
• PubChem CID: 139081764
• Molecular Formula: C23H27Cl2F3N2OS
• Molecular Weight: 507.45 g/mol
• Exact Mass: 506.12
• IUPAC Name: 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride
• SMILES: OCC[NH+]1CC[NH+](CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C23H25F3N2OS.2ClH/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;;/h1-2,4-8,16,29H,3,9-15H2;2*1H/b18-5-
• InChIKey: IOVDQEIIMOZNNA-MHKBYHAFSA-N
• XLogP: -4.22
• TPSA: 29.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.45
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride?

The IUPAC name of 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride (CID 139081764) is 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride.

What is the SMILES notation for 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride?

The canonical SMILES for 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride is OCC[NH+]1CC[NH+](CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.[Cl-].[Cl-].

What is the InChIKey of 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride?

The InChIKey is IOVDQEIIMOZNNA-MHKBYHAFSA-N. The full InChI is InChI=1S/C23H25F3N2OS.2ClH/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;;/h1-2,4-8,16,29H,3,9-15H2;2*1H/b18-5-;;.

What are the key properties of 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride?

2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride has a molecular weight of 507.45 g/mol, XLogP of -4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazine-1,4-diium-1-yl]ethanol dichloride is sourced from PubChem (CID 139081764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).