ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane

C94H113ClF2N20O13SSn — CID 160665402

IUPACethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane
SMILESC.C=C[Sn](CCCC)(CCCC)CCCC.C=Cc1ccc2ncc(C(=O)OCC)n2n1.CC/N=C/c1ccc2ncc(C(=O)OCC)n2n1.CCN.CCOC(=O)c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC)nn12.CCOC(=O)c1cnc2ccc(C=O)nn12.CCOC(=O)c1cnc2ccc(Cl)nn12.[C-]#[N+]C(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18FN5O2.C15H12FNO2S.C12H14N4O2.C11H11N3O2.C10H9N3O3.C9H8ClN3O2.3C4H9.C2H7N.C2H3.CH4.Sn/c1-3-25-12-23-18(13-5-7-14(21)8-6-13)19(25)15-9-10-17-22-11-16(26(17)24-15)20(27)28-4-2;1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12;1-3-13-7-9-5-6-11-14-8-10(16(11)15-9)12(17)18-4-2;1-3-8-5-6-10-12-7-9(14(10)13-8)11(15)16-4-2;1-2-16-10(15)8-5-11-9-4-3-7(6-14)12-13(8)9;1-2-15-9(14)6-5-11-8-4-3-7(10)12-13(6)8;3*1-3-4-2;1-2-3;1-2;;/h5-12H,3-4H2,1-2H3;3-10,15H,1H3;5-8H,3-4H2,1-2H3;3,5-7H,1,4H2,2H3;3-6H,2H2,1H3;3-5H,2H2,1H3;3*1,3-4H2,2H3;2-3H2,1H3;1H,2H2;1H4;/b;;13-7+;;;;;;;;;;
InChIKeyRMFNYBMMQGVWMP-QCSPPVGNSA-N
MW1955.29 g/mol
LogP18.45
Rot. Bonds30

About ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane

ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane (PubChem CID 160665402) has the molecular formula C94H113ClF2N20O13SSn and a molecular weight of 1955.29 g/mol. Its IUPAC name is ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane.

Molecular Properties

Compound Nameethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane
PubChem CID160665402
Molecular FormulaC94H113ClF2N20O13SSn
Molecular Weight1955.29 g/mol
Exact Mass1954.72
IUPAC Nameethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane
SMILESC.C=C[Sn](CCCC)(CCCC)CCCC.C=Cc1ccc2ncc(C(=O)OCC)n2n1.CC/N=C/c1ccc2ncc(C(=O)OCC)n2n1.CCN.CCOC(=O)c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC)nn12.CCOC(=O)c1cnc2ccc(C=O)nn12.CCOC(=O)c1cnc2ccc(Cl)nn12.[C-]#[N+]C(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18FN5O2.C15H12FNO2S.C12H14N4O2.C11H11N3O2.C10H9N3O3.C9H8ClN3O2.3C4H9.C2H7N.C2H3.CH4.Sn/c1-3-25-12-23-18(13-5-7-14(21)8-6-13)19(25)15-9-10-17-22-11-16(26(17)24-15)20(27)28-4-2;1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12;1-3-13-7-9-5-6-11-14-8-10(16(11)15-9)12(17)18-4-2;1-3-8-5-6-10-12-7-9(14(10)13-8)11(15)16-4-2;1-2-16-10(15)8-5-11-9-4-3-7(6-14)12-13(8)9;1-2-15-9(14)6-5-11-8-4-3-7(10)12-13(6)8;3*1-3-4-2;1-2-3;1-2;;/h5-12H,3-4H2,1-2H3;3-10,15H,1H3;5-8H,3-4H2,1-2H3;3,5-7H,1,4H2,2H3;3-6H,2H2,1H3;3-5H,2H2,1H3;3*1,3-4H2,2H3;2-3H2,1H3;1H,2H2;1H4;/b;;13-7+;;;;;;;;;;
InChIKeyRMFNYBMMQGVWMP-QCSPPVGNSA-N
XLogP18.45
TPSA394.22 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001955.29
LogP ≤ 518.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane?
The IUPAC name of ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane (CID 160665402) is ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane.
What is the SMILES notation for ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane?
The canonical SMILES for ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane is C.C=C[Sn](CCCC)(CCCC)CCCC.C=Cc1ccc2ncc(C(=O)OCC)n2n1.CC/N=C/c1ccc2ncc(C(=O)OCC)n2n1.CCN.CCOC(=O)c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC)nn12.CCOC(=O)c1cnc2ccc(C=O)nn12.CCOC(=O)c1cnc2ccc(Cl)nn12.[C-]#[N+]C(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane?
The InChIKey is RMFNYBMMQGVWMP-QCSPPVGNSA-N. The full InChI is InChI=1S/C20H18FN5O2.C15H12FNO2S.C12H14N4O2.C11H11N3O2.C10H9N3O3.C9H8ClN3O2.3C4H9.C2H7N.C2H3.CH4.Sn/c1-3-25-12-23-18(13-5-7-14(21)8-6-13)19(25)15-9-10-17-22-11-16(26(17)24-15)20(27)28-4-2;1-11-3-9-14(10-4-11)20(18,19)15(17-2)12-5-7-13(16)8-6-12;1-3-13-7-9-5-6-11-14-8-10(16(11)15-9)12(17)18-4-2;1-3-8-5-6-10-12-7-9(14(10)13-8)11(15)16-4-2;1-2-16-10(15)8-5-11-9-4-3-7(6-14)12-13(8)9;1-2-15-9(14)6-5-11-8-4-3-7(10)12-13(6)8;3*1-3-4-2;1-2-3;1-2;;/h5-12H,3-4H2,1-2H3;3-10,15H,1H3;5-8H,3-4H2,1-2H3;3,5-7H,1,4H2,2H3;3-6H,2H2,1H3;3-5H,2H2,1H3;3*1,3-4H2,2H3;2-3H2,1H3;1H,2H2;1H4;/b;;13-7+;;;;;;;;;;.
What are the key properties of ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane?
ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane has a molecular weight of 1955.29 g/mol, XLogP of 18.45, 30 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;ethyl 6-chloroimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-ethenylimidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-[3-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-(ethyliminomethyl)imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 6-formylimidazo[1,2-b]pyridazine-3-carboxylate;1-[(4-fluorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene;methane;tributyl(ethenyl)stannane is sourced from PubChem (CID 160665402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).