ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate

C35H34F3N6O3+ — CID 140845792

About ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate

ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate (PubChem CID 140845792) has the molecular formula C35H34F3N6O3+ and a molecular weight of 643.69 g/mol. Its IUPAC name is ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate
• PubChem CID: 140845792
• Molecular Formula: C35H34F3N6O3+
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.26
• IUPAC Name: ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate
• SMILES: CCOC(=O)Cc1nc2c(N=C(c3ccccc3)c3ccccc3)cc(N3CCOCC3)nn2[n+]1Cc1cccc(C(F)(F)F)c1C
• InChI: InChI=1S/C35H34F3N6O3/c1-3-47-32(45)22-30-40-34-29(39-33(25-11-6-4-7-12-25)26-13-8-5-9-14-26)21-31(42-17-19-46-20-18-42)41-44(34)43(30)23-27-15-10-16-28(24(27)2)35(36,37)38/h4-16,21H,3,17-20,22-23H2,1-2H3/q+1
• InChIKey: QRODQHAFPQOCOA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 85.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate?

The IUPAC name of ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate (CID 140845792) is ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate.

What is the SMILES notation for ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate?

The canonical SMILES for ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate is CCOC(=O)Cc1nc2c(N=C(c3ccccc3)c3ccccc3)cc(N3CCOCC3)nn2[n+]1Cc1cccc(C(F)(F)F)c1C.

What is the InChIKey of ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate?

The InChIKey is QRODQHAFPQOCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N6O3/c1-3-47-32(45)22-30-40-34-29(39-33(25-11-6-4-7-12-25)26-13-8-5-9-14-26)21-31(42-17-19-46-20-18-42)41-44(34)43(30)23-27-15-10-16-28(24(27)2)35(36,37)38/h4-16,21H,3,17-20,22-23H2,1-2H3/q+1.

What are the key properties of ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate?

ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate has a molecular weight of 643.69 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[8-(benzhydrylideneamino)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-[1,2,4]triazolo[1,5-b]pyridazin-3-ium-2-yl]acetate is sourced from PubChem (CID 140845792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).