potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride

C99H118Cl2F3KN18O7 — CID 159493109

About potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride

potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride (PubChem CID 159493109) has the molecular formula C99H118Cl2F3KN18O7 and a molecular weight of 1839.15 g/mol. Its IUPAC name is potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride.

Molecular Properties

• Compound Name: potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride
• PubChem CID: 159493109
• Molecular Formula: C99H118Cl2F3KN18O7
• Molecular Weight: 1839.15 g/mol
• Exact Mass: 1836.84
• IUPAC Name: potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride
• SMILES: CC(C)(C)[O-].CC1CCCO1.CCO.CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.COC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#Cc1cnc2cccnn12.Cl.Cl.[K+]
• InChI: InChI=1S/2C29H30N6O.C17H13N3O2.C13H18F3N3.C5H10O.C4H9O.C2H6O.2ClH.K/c2*1-21-6-7-24(18-23(21)9-11-27-19-30-28-5-4-12-31-35(27)28)29(36)32-26-10-8-25(22(2)17-26)20-34-15-13-33(3)14-16-34;1-12-5-6-14(17(21)22-2)10-13(12)7-8-15-11-18-16-4-3-9-19-20(15)16;1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16;1-5-3-2-4-6-5;1-4(2,3)5;1-2-3;;;/h2*4-8,10,12,17-19H,13-16,20H2,1-3H3,(H,32,36);3-6,9-11H,1-2H3;2-3,8H,4-7,9,17H2,1H3;5H,2-4H2,1H3;1-3H3;3H,2H2,1H3;2*1H;/q;;;;;-1;;;;+1
• InChIKey: XEOUMFLROCKQMQ-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 273.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.15
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride?

The IUPAC name of potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride (CID 159493109) is potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride.

What is the SMILES notation for potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride?

The canonical SMILES for potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride is CC(C)(C)[O-].CC1CCCO1.CCO.CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.COC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C)c2)cc1C#Cc1cnc2cccnn12.Cl.Cl.[K+].

What is the InChIKey of potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride?

The InChIKey is XEOUMFLROCKQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H30N6O.C17H13N3O2.C13H18F3N3.C5H10O.C4H9O.C2H6O.2ClH.K/c2*1-21-6-7-24(18-23(21)9-11-27-19-30-28-5-4-12-31-35(27)28)29(36)32-26-10-8-25(22(2)17-26)20-34-15-13-33(3)14-16-34;1-12-5-6-14(17(21)22-2)10-13(12)7-8-15-11-18-16-4-3-9-19-20(15)16;1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16;1-5-3-2-4-6-5;1-4(2,3)5;1-2-3;;;/h2*4-8,10,12,17-19H,13-16,20H2,1-3H3,(H,32,36);3-6,9-11H,1-2H3;2-3,8H,4-7,9,17H2,1H3;5H,2-4H2,1H3;1-3H3;3H,2H2,1H3;2*1H;/q;;;;;-1;;;;+1.

What are the key properties of potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride?

potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride has a molecular weight of 1839.15 g/mol, XLogP of 10.93, 11 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;ethanol;bis(3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide);methyl 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoate;2-methyloxolane;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline;2-methylpropan-2-olate;dihydrochloride is sourced from PubChem (CID 159493109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).