4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one

C58H58F9N15O5+2 — CID 123510923

About 4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one

4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one (PubChem CID 123510923) has the molecular formula C58H58F9N15O5+2 and a molecular weight of 1216.18 g/mol. Its IUPAC name is 4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one.

Molecular Properties

• Compound Name: 4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one
• PubChem CID: 123510923
• Molecular Formula: C58H58F9N15O5+2
• Molecular Weight: 1216.18 g/mol
• Exact Mass: 1215.46
• IUPAC Name: 4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one
• SMILES: NC1CCCN(c2ccc3n(n2)c(-c2ccc(-[n+]4cc(-c5cccc(OC(F)(F)F)c5)n5nc(NCC6CCN(CCO)CC6)ccc54)c(OC(F)(F)F)c2)c[n+]3-c2cc(OC(F)(F)F)cc(-c3cnc4ccc(NCC5CCNC(=O)C5)nn34)c2)C1
• InChI: InChI=1S/C58H57F9N15O5/c59-56(60,61)85-42-5-1-3-37(25-42)47-34-79(55-12-9-50(74-81(47)55)70-29-35-15-19-76(20-16-35)21-22-83)44-7-6-38(27-48(44)87-58(65,66)67)46-33-78(54-13-11-52(75-82(46)54)77-18-2-4-40(68)32-77)41-24-39(26-43(28-41)86-57(62,63)64)45-31-72-51-10-8-49(73-80(45)51)71-30-36-14-17-69-53(84)23-36/h1,3,5-13,24-28,31,33-36,40,83H,2,4,14-23,29-30,32,68H2,(H2-,69,70,71,73,74,84)/q+1/p+1
• InChIKey: PUOXINFXKUBATJ-UHFFFAOYSA-O
• XLogP: 8.26
• TPSA: 206.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.18
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one?

The IUPAC name of 4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one (CID 123510923) is 4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one.

What is the SMILES notation for 4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one?

The canonical SMILES for 4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one is NC1CCCN(c2ccc3n(n2)c(-c2ccc(-[n+]4cc(-c5cccc(OC(F)(F)F)c5)n5nc(NCC6CCN(CCO)CC6)ccc54)c(OC(F)(F)F)c2)c[n+]3-c2cc(OC(F)(F)F)cc(-c3cnc4ccc(NCC5CCNC(=O)C5)nn34)c2)C1.

What is the InChIKey of 4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one?

The InChIKey is PUOXINFXKUBATJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H57F9N15O5/c59-56(60,61)85-42-5-1-3-37(25-42)47-34-79(55-12-9-50(74-81(47)55)70-29-35-15-19-76(20-16-35)21-22-83)44-7-6-38(27-48(44)87-58(65,66)67)46-33-78(54-13-11-52(75-82(46)54)77-18-2-4-40(68)32-77)41-24-39(26-43(28-41)86-57(62,63)64)45-31-72-51-10-8-49(73-80(45)51)71-30-36-14-17-69-53(84)23-36/h1,3,5-13,24-28,31,33-36,40,83H,2,4,14-23,29-30,32,68H2,(H2-,69,70,71,73,74,84)/q+1/p+1.

What are the key properties of 4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one?

4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one has a molecular weight of 1216.18 g/mol, XLogP of 8.26, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-[3-[6-(3-aminopiperidin-1-yl)-3-[4-[6-[[1-(2-hydroxyethyl)piperidin-4-yl]methylamino]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-2-one is sourced from PubChem (CID 123510923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).