sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate

C93H123BrCl2F3N14NaO30 — CID 165018592

About sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate

sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate (PubChem CID 165018592) has the molecular formula C93H123BrCl2F3N14NaO30 and a molecular weight of 2147.87 g/mol. Its IUPAC name is sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate
• PubChem CID: 165018592
• Molecular Formula: C93H123BrCl2F3N14NaO30
• Molecular Weight: 2147.87 g/mol
• Exact Mass: 2144.69
• IUPAC Name: sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate
• SMILES: CC(C)(C)OC(=O)CC1(CO)CC1.CC1(CO)CC1.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COCC2(CC(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-].COc1ccc(COCC2(NC(=O)c3cnc4c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn34)CC2)cc1[N+](=O)[O-].COc1ccc(COCC2([NH3+])CC2)cc1[N+](=O)[O-].O=C([O-])C(F)(F)F.[H-].[Na+]
• InChI: InChI=1S/C25H29ClN6O7.C18H25NO6.C13H15ClN4O4.C12H16N2O4.C10H18O3.C8H8BrNO3.C5H10O.C2HF3O2.Na.H/c1-24(2,3)39-23(34)30(4)17-11-20(26)29-31-18(12-27-21(17)31)22(33)28-25(8-9-25)14-38-13-15-6-7-19(37-5)16(10-15)32(35)36;1-17(2,3)25-16(20)10-18(7-8-18)12-24-11-13-5-6-15(23-4)14(9-13)19(21)22;1-13(2,3)22-12(21)17(4)7-5-9(14)16-18-8(11(19)20)6-15-10(7)18;1-17-11-3-2-9(6-10(11)14(15)16)7-18-8-12(13)4-5-12;1-9(2,3)13-8(12)6-10(7-11)4-5-10;1-13-8-3-2-6(5-9)4-7(8)10(11)12;1-5(4-6)2-3-5;3-2(4,5)1(6)7;;/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,28,33);5-6,9H,7-8,10-12H2,1-4H3;5-6H,1-4H3,(H,19,20);2-3,6H,4-5,7-8,13H2,1H3;11H,4-7H2,1-3H3;2-4H,5H2,1H3;6H,2-4H2,1H3;(H,6,7);;/q;;;;;;;;+1;-1
• InChIKey: DZFJJRPZVSXIJE-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 583.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.87
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate?

The IUPAC name of sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate (CID 165018592) is sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate.

What is the SMILES notation for sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate?

The canonical SMILES for sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate is CC(C)(C)OC(=O)CC1(CO)CC1.CC1(CO)CC1.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COCC2(CC(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-].COc1ccc(COCC2(NC(=O)c3cnc4c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn34)CC2)cc1[N+](=O)[O-].COc1ccc(COCC2([NH3+])CC2)cc1[N+](=O)[O-].O=C([O-])C(F)(F)F.[H-].[Na+].

What is the InChIKey of sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate?

The InChIKey is DZFJJRPZVSXIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O7.C18H25NO6.C13H15ClN4O4.C12H16N2O4.C10H18O3.C8H8BrNO3.C5H10O.C2HF3O2.Na.H/c1-24(2,3)39-23(34)30(4)17-11-20(26)29-31-18(12-27-21(17)31)22(33)28-25(8-9-25)14-38-13-15-6-7-19(37-5)16(10-15)32(35)36;1-17(2,3)25-16(20)10-18(7-8-18)12-24-11-13-5-6-15(23-4)14(9-13)19(21)22;1-13(2,3)22-12(21)17(4)7-5-9(14)16-18-8(11(19)20)6-15-10(7)18;1-17-11-3-2-9(6-10(11)14(15)16)7-18-8-12(13)4-5-12;1-9(2,3)13-8(12)6-10(7-11)4-5-10;1-13-8-3-2-6(5-9)4-7(8)10(11)12;1-5(4-6)2-3-5;3-2(4,5)1(6)7;;/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,28,33);5-6,9H,7-8,10-12H2,1-4H3;5-6H,1-4H3,(H,19,20);2-3,6H,4-5,7-8,13H2,1H3;11H,4-7H2,1-3H3;2-4H,5H2,1H3;6H,2-4H2,1H3;(H,6,7);;/q;;;;;;;;+1;-1.

What are the key properties of sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate?

sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate has a molecular weight of 2147.87 g/mol, XLogP of 12.31, 32 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl N-[6-chloro-3-[[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]acetate;tert-butyl 2-[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]acetate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;hydride;[1-[(4-methoxy-3-nitrophenyl)methoxymethyl]cyclopropyl]azanium;(1-methylcyclopropyl)methanol;2,2,2-trifluoroacetate is sourced from PubChem (CID 165018592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).