4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol

C36H35ClF3N8O2+ — CID 123595667

About 4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol

4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol (PubChem CID 123595667) has the molecular formula C36H35ClF3N8O2+ and a molecular weight of 704.18 g/mol. Its IUPAC name is 4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol
• PubChem CID: 123595667
• Molecular Formula: C36H35ClF3N8O2+
• Molecular Weight: 704.18 g/mol
• Exact Mass: 703.25
• IUPAC Name: 4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol
• SMILES: OC1CCC(Nc2ccc3n(n2)c(-c2cccc(Cl)c2)c[n+]3-c2ccc(-c3cnc4ccc(NC5CCOCC5)nn34)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C36H35ClF3N8O2/c37-24-3-1-2-22(18-24)31-21-46(35-13-11-33(45-48(31)35)42-25-5-7-27(49)8-6-25)29-9-4-23(19-28(29)36(38,39)40)30-20-41-34-12-10-32(44-47(30)34)43-26-14-16-50-17-15-26/h1-4,9-13,18-21,25-27,49H,5-8,14-17H2,(H,42,45)(H,43,44)/q+1
• InChIKey: GTBWYYWUZVZXBY-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.18
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol (CID 123595667) is 4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2ccc3n(n2)c(-c2cccc(Cl)c2)c[n+]3-c2ccc(-c3cnc4ccc(NC5CCOCC5)nn34)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol?

The InChIKey is GTBWYYWUZVZXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClF3N8O2/c37-24-3-1-2-22(18-24)31-21-46(35-13-11-33(45-48(31)35)42-25-5-7-27(49)8-6-25)29-9-4-23(19-28(29)36(38,39)40)30-20-41-34-12-10-32(44-47(30)34)43-26-14-16-50-17-15-26/h1-4,9-13,18-21,25-27,49H,5-8,14-17H2,(H,42,45)(H,43,44)/q+1.

What are the key properties of 4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol?

4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol has a molecular weight of 704.18 g/mol, XLogP of 6.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(3-chlorophenyl)-1-[4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 123595667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).