Dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide

C₁₀₇H₁₃₈BBr₄FK₂N₁₂NaO₂₃+ — CID 157071421

About Dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide

Dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide (PubChem CID 157071421) has the molecular formula C₁₀₇H₁₃₈BBr₄FK₂N₁₂NaO₂₃+ and a molecular weight of 2411.96 g/mol. Its IUPAC name is dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide.

Molecular Properties

• Compound Name: Dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide
• PubChem CID: 157071421
• Molecular Formula: C₁₀₇H₁₃₈BBr₄FK₂N₁₂NaO₂₃+
• Molecular Weight: 2411.96 g/mol
• Exact Mass: 2406.60
• IUPAC Name: dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide
• SMILES: C1COCCN1.CC=C(c1c(C)c(C(=O)OCC)cc2c(-c3ccnc(N(C)C)c3)ccn12)N1CCOCC1.CCC(=O)CBr.CCC(=O)Cn1ccc(Br)c1C=O.CCOC(=O)CC(C)=O.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(C(=O)CC)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(=O)CC)c1C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.O=CC1=C(Br)C=CC1.[2H]C(=O)OO[CH-]F.[K+].[K+].[Na+].[OH-]
• InChI: InChI=1S/C26H32N4O3.C22H25N3O3.C15H16BrNO3.C13H21BN2O2.C9H10BrNO2.C6H5BrO.C6H10O3.C4H7BrO.C4H9NO.C2H2FO3.2K.Na.H2O/c1-6-22(29-12-14-32-15-13-29)25-18(3)21(26(31)33-7-2)17-23-20(9-11-30(23)25)19-8-10-27-24(16-19)28(4)5;1-6-19(26)21-14(3)17(22(27)28-7-2)13-18-16(9-11-25(18)21)15-8-10-23-20(12-15)24(4)5;1-4-13(18)14-9(3)10(15(19)20-5-2)8-12-11(16)6-7-17(12)14;1-12(2)13(3,4)18-14(17-12)10-7-8-15-11(9-10)16(5)6;1-2-7(13)5-11-4-3-8(10)9(11)6-12;7-6-3-1-2-5(6)4-8;1-3-9-6(8)4-5(2)7;1-2-4(6)3-5;1-3-6-4-2-5-1;3-1-5-6-2-4;;;;/h6,8-11,16-17H,7,12-15H2,1-5H3;8-13H,6-7H2,1-5H3;6-8H,4-5H2,1-3H3;7-9H,1-6H3;3-4,6H,2,5H2,1H3;1,3-4H,2H2;3-4H2,1-2H3;2-3H2,1H3;5H,1-4H2;1-2H;;;;1H2/q;;;;;;;;;-1;3*+1;/p-1/i;;;;;;;;;2D
• InChIKey: ZCWYYRRUVODNPU-PDOMUZCVSA-M
• XLogP: 9.96
• TPSA: 408.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2411.96
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide?

The IUPAC name of Dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide (CID 157071421) is dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide.

What is the SMILES notation for Dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide?

The canonical SMILES for Dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide is C1COCCN1.CC=C(c1c(C)c(C(=O)OCC)cc2c(-c3ccnc(N(C)C)c3)ccn12)N1CCOCC1.CCC(=O)CBr.CCC(=O)Cn1ccc(Br)c1C=O.CCOC(=O)CC(C)=O.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ccn2c(C(=O)CC)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(=O)CC)c1C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.O=CC1=C(Br)C=CC1.[2H]C(=O)OO[CH-]F.[K+].[K+].[Na+].[OH-].

What is the InChIKey of Dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide?

The InChIKey is ZCWYYRRUVODNPU-PDOMUZCVSA-M. The full InChI is InChI=1S/C26H32N4O3.C22H25N3O3.C15H16BrNO3.C13H21BN2O2.C9H10BrNO2.C6H5BrO.C6H10O3.C4H7BrO.C4H9NO.C2H2FO3.2K.Na.H2O/c1-6-22(29-12-14-32-15-13-29)25-18(3)21(26(31)33-7-2)17-23-20(9-11-30(23)25)19-8-10-27-24(16-19)28(4)5;1-6-19(26)21-14(3)17(22(27)28-7-2)13-18-16(9-11-25(18)21)15-8-10-23-20(12-15)24(4)5;1-4-13(18)14-9(3)10(15(19)20-5-2)8-12-11(16)6-7-17(12)14;1-12(2)13(3,4)18-14(17-12)10-7-8-15-11(9-10)16(5)6;1-2-7(13)5-11-4-3-8(10)9(11)6-12;7-6-3-1-2-5(6)4-8;1-3-9-6(8)4-5(2)7;1-2-4(6)3-5;1-3-6-4-2-5-1;3-1-5-6-2-4;;;;/h6,8-11,16-17H,7,12-15H2,1-5H3;8-13H,6-7H2,1-5H3;6-8H,4-5H2,1-3H3;7-9H,1-6H3;3-4,6H,2,5H2,1H3;1,3-4H,2H2;3-4H2,1-2H3;2-3H2,1H3;5H,1-4H2;1-2H;;;;1H2/q;;;;;;;;;-1;3*+1;/p-1/i;;;;;;;;;2D;;;;.

What are the key properties of Dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide?

Dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide has a molecular weight of 2411.96 g/mol, XLogP of 9.96, 30 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for Dipotassium;sodium;1-bromobutan-2-one;2-bromocyclopenta-1,3-diene-1-carbaldehyde;3-bromo-1-(2-oxobutyl)pyrrole-2-carbaldehyde;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;ethyl 1-bromo-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-(1-morpholin-4-ylprop-1-enyl)indolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-propanoylindolizine-7-carboxylate;ethyl 3-oxobutanoate;fluoromethyl deuteriomethaneperoxoate;morpholine;hydroxide is sourced from PubChem (CID 157071421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157071421 — identifiers, structure, computed properties (public domain)

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