1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid

C101H126Cl2F3N35O12+4 — CID 157240315

About 1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid

1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 157240315) has the molecular formula C101H126Cl2F3N35O12+4 and a molecular weight of 2150.25 g/mol. Its IUPAC name is 1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 157240315
• Molecular Formula: C101H126Cl2F3N35O12+4
• Molecular Weight: 2150.25 g/mol
• Exact Mass: 2147.96
• IUPAC Name: 1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCNCC2)nc2c(C#N)nn(C)c(=O)c21.CN(C)c1nn(C)c(=O)c2[nH]c(Cl)[n+](Cc3ccccc3)c12.CN(C)c1nn(C)c(=O)c2[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)[n+](Cc3ccccc3)c12.CN(C)c1nn(C)c(=O)c2[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc12.CN(C)c1nn(C)c(=O)c2[nH]c[n+](Cc3ccccc3)c12.Cn1nc(Cl)c2c([nH]c[n+]2Cc2ccccc2)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H33N7O3.C17H27N7O3.C15H16ClN5O.C15H17N7O.C15H17N5O.C13H11ClN4O.C2HF3O2/c1-24(2,3)34-23(33)30-14-12-29(13-15-30)22-25-18-19(20(27(4)5)26-28(6)21(18)32)31(22)16-17-10-8-7-9-11-17;1-17(2,3)27-16(26)24-9-7-23(8-10-24)15-18-11-12(19-15)14(25)22(6)20-13(11)21(4)5;1-19(2)13-12-11(14(22)20(3)18-13)17-15(16)21(12)9-10-7-5-4-6-8-10;1-3-4-7-22-13-12(11(10-16)19-20(2)14(13)23)18-15(22)21-8-5-17-6-9-21;1-18(2)14-13-12(15(21)19(3)17-14)16-10-20(13)9-11-7-5-4-6-8-11;1-17-13(19)10-11(12(14)16-17)18(8-15-10)7-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h7-11H,12-16H2,1-6H3;7-10H2,1-6H3,(H,18,19);4-8H,9H2,1-3H3;17H,5-9H2,1-2H3;4-8,10H,9H2,1-3H3;2-6,8H,7H2,1H3;(H,6,7)/p+4
• InChIKey: FDZMGZPYKJXAIL-UHFFFAOYSA-R
• XLogP: 5.80
• TPSA: 489.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 16
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2150.25
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid (CID 157240315) is 1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c(C#N)nn(C)c(=O)c21.CN(C)c1nn(C)c(=O)c2[nH]c(Cl)[n+](Cc3ccccc3)c12.CN(C)c1nn(C)c(=O)c2[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)[n+](Cc3ccccc3)c12.CN(C)c1nn(C)c(=O)c2[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc12.CN(C)c1nn(C)c(=O)c2[nH]c[n+](Cc3ccccc3)c12.Cn1nc(Cl)c2c([nH]c[n+]2Cc2ccccc2)c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is FDZMGZPYKJXAIL-UHFFFAOYSA-R. The full InChI is InChI=1S/C24H33N7O3.C17H27N7O3.C15H16ClN5O.C15H17N7O.C15H17N5O.C13H11ClN4O.C2HF3O2/c1-24(2,3)34-23(33)30-14-12-29(13-15-30)22-25-18-19(20(27(4)5)26-28(6)21(18)32)31(22)16-17-10-8-7-9-11-17;1-17(2,3)27-16(26)24-9-7-23(8-10-24)15-18-11-12(19-15)14(25)22(6)20-13(11)21(4)5;1-19(2)13-12-11(14(22)20(3)18-13)17-15(16)21(12)9-10-7-5-4-6-8-10;1-3-4-7-22-13-12(11(10-16)19-20(2)14(13)23)18-15(22)21-8-5-17-6-9-21;1-18(2)14-13-12(15(21)19(3)17-14)16-10-20(13)9-11-7-5-4-6-8-11;1-17-13(19)10-11(12(14)16-17)18(8-15-10)7-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h7-11H,12-16H2,1-6H3;7-10H2,1-6H3,(H,18,19);4-8H,9H2,1-3H3;17H,5-9H2,1-2H3;4-8,10H,9H2,1-3H3;2-6,8H,7H2,1H3;(H,6,7)/p+4.

What are the key properties of 1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid?

1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 2150.25 g/mol, XLogP of 5.80, 16 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-chloro-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-chloro-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;1-benzyl-7-(dimethylamino)-5-methyl-3H-imidazo[4,5-d]pyridazin-1-ium-4-one;tert-butyl 4-[1-benzyl-7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-1-ium-2-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(dimethylamino)-5-methyl-4-oxo-3H-imidazo[4,5-d]pyridazin-2-yl]piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazine-7-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157240315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).