4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol

C38H41Cl2N8O2+ — CID 123748372

About 4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol

4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 123748372) has the molecular formula C38H41Cl2N8O2+ and a molecular weight of 712.71 g/mol. Its IUPAC name is 4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 123748372
• Molecular Formula: C38H41Cl2N8O2+
• Molecular Weight: 712.71 g/mol
• Exact Mass: 711.27
• IUPAC Name: 4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol
• SMILES: COC1CCC(Nc2ccc3n(n2)c(-c2cccc(Cl)c2)c[n+]3-c2ccc(-c3cnc4ccc(NC5CCC(C)(O)CC5)nn34)cc2Cl)CC1
• InChI: InChI=1S/C38H41Cl2N8O2/c1-38(49)18-16-28(17-19-38)43-34-12-14-36-41-22-32(47(36)44-34)25-6-11-31(30(40)21-25)46-23-33(24-4-3-5-26(39)20-24)48-37(46)15-13-35(45-48)42-27-7-9-29(50-2)10-8-27/h3-6,11-15,20-23,27-29,49H,7-10,16-19H2,1-2H3,(H,42,45)(H,43,44)/q+1
• InChIKey: NTUPCIFLLTYWFB-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.71
LogP ≤ 5	7.77
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-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol?

The IUPAC name of 4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol (CID 123748372) is 4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol.

What is the SMILES notation for 4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol?

The canonical SMILES for 4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol is COC1CCC(Nc2ccc3n(n2)c(-c2cccc(Cl)c2)c[n+]3-c2ccc(-c3cnc4ccc(NC5CCC(C)(O)CC5)nn34)cc2Cl)CC1.

What is the InChIKey of 4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol?

The InChIKey is NTUPCIFLLTYWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2N8O2/c1-38(49)18-16-28(17-19-38)43-34-12-14-36-41-22-32(47(36)44-34)25-6-11-31(30(40)21-25)46-23-33(24-4-3-5-26(39)20-24)48-37(46)15-13-35(45-48)42-27-7-9-29(50-2)10-8-27/h3-6,11-15,20-23,27-29,49H,7-10,16-19H2,1-2H3,(H,42,45)(H,43,44)/q+1.

What are the key properties of 4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol?

4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 712.71 g/mol, XLogP of 7.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[3-chloro-4-[3-(3-chlorophenyl)-6-[(4-methoxycyclohexyl)amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 123748372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).