lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide

C123H125B4Br3FLiN14O22+2 — CID 159953798

IUPAClithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide
SMILESC=C(C)C(=O)CCCCN.CB(O)O.CC(=O)C(=O)NCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c1.CC(=O)C(=O)NCCNC(=O)c1cc(-c2cccnc2)cc(-c2cccnc2)c1.COC(=O)c1cc(-c2cccnc2)cc(-c2cccnc2)c1.COC(=O)c1cc(Br)cc(Br)c1.O=C(O)c1cc(-c2cccnc2)cc(-c2cccnc2)c1.OB(O)c1ccccc1CBr.[2H]CF.[Li+].[OH-].c1ccncc1
InChIInChI=1S/C36H34B2N4O7.C22H20N4O3.C18H14N2O2.C17H12N2O2.C8H6Br2O2.C8H15NO.C7H8BBrO2.C5H5N.CH5BO2.CH3F.Li.H2O/c1-25(43)35(44)39-14-15-40-36(45)32-19-30(26-10-6-16-41(21-26)23-28-8-2-4-12-33(28)37(46)47)18-31(20-32)27-11-7-17-42(22-27)24-29-9-3-5-13-34(29)38(48)49;1-15(27)21(28)25-8-9-26-22(29)20-11-18(16-4-2-6-23-13-16)10-19(12-20)17-5-3-7-24-14-17;1-22-18(21)17-9-15(13-4-2-6-19-11-13)8-16(10-17)14-5-3-7-20-12-14;20-17(21)16-8-14(12-3-1-5-18-10-12)7-15(9-16)13-4-2-6-19-11-13;1-12-8(11)5-2-6(9)4-7(10)3-5;1-7(2)8(10)5-3-4-6-9;9-5-6-3-1-2-4-7(6)8(10)11;1-2-4-6-5-3-1;1-2(3)4;1-2;;/h2-13,16-22,46-49H,14-15,23-24H2,1H3;2-7,10-14H,8-9H2,1H3,(H,25,28)(H,26,29);2-12H,1H3;1-11H,(H,20,21);2-4H,1H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-5H;3-4H,1H3;1H3;;1H2/q;;;;;;;;;;+1;/p+1/i;;;;;;;;;1D;;
InChIKeyDOJKNJSXHRVPQV-RBDUOZFWSA-O
MW2461.33 g/mol
LogP10.94
Rot. Bonds34

About lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide

lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide (PubChem CID 159953798) has the molecular formula C123H125B4Br3FLiN14O22+2 and a molecular weight of 2461.33 g/mol. Its IUPAC name is lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide.

Molecular Properties

Compound Namelithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide
PubChem CID159953798
Molecular FormulaC123H125B4Br3FLiN14O22+2
Molecular Weight2461.33 g/mol
Exact Mass2457.72
IUPAC Namelithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide
SMILESC=C(C)C(=O)CCCCN.CB(O)O.CC(=O)C(=O)NCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c1.CC(=O)C(=O)NCCNC(=O)c1cc(-c2cccnc2)cc(-c2cccnc2)c1.COC(=O)c1cc(-c2cccnc2)cc(-c2cccnc2)c1.COC(=O)c1cc(Br)cc(Br)c1.O=C(O)c1cc(-c2cccnc2)cc(-c2cccnc2)c1.OB(O)c1ccccc1CBr.[2H]CF.[Li+].[OH-].c1ccncc1
InChIInChI=1S/C36H34B2N4O7.C22H20N4O3.C18H14N2O2.C17H12N2O2.C8H6Br2O2.C8H15NO.C7H8BBrO2.C5H5N.CH5BO2.CH3F.Li.H2O/c1-25(43)35(44)39-14-15-40-36(45)32-19-30(26-10-6-16-41(21-26)23-28-8-2-4-12-33(28)37(46)47)18-31(20-32)27-11-7-17-42(22-27)24-29-9-3-5-13-34(29)38(48)49;1-15(27)21(28)25-8-9-26-22(29)20-11-18(16-4-2-6-23-13-16)10-19(12-20)17-5-3-7-24-14-17;1-22-18(21)17-9-15(13-4-2-6-19-11-13)8-16(10-17)14-5-3-7-20-12-14;20-17(21)16-8-14(12-3-1-5-18-10-12)7-15(9-16)13-4-2-6-19-11-13;1-12-8(11)5-2-6(9)4-7(10)3-5;1-7(2)8(10)5-3-4-6-9;9-5-6-3-1-2-4-7(6)8(10)11;1-2-4-6-5-3-1;1-2(3)4;1-2;;/h2-13,16-22,46-49H,14-15,23-24H2,1H3;2-7,10-14H,8-9H2,1H3,(H,25,28)(H,26,29);2-12H,1H3;1-11H,(H,20,21);2-4H,1H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-5H;3-4H,1H3;1H3;;1H2/q;;;;;;;;;;+1;/p+1/i;;;;;;;;;1D;;
InChIKeyDOJKNJSXHRVPQV-RBDUOZFWSA-O
XLogP10.94
TPSA573.36 Ų
H-Bond Donors14
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002461.33
LogP ≤ 510.94
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide?
The IUPAC name of lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide (CID 159953798) is lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide.
What is the SMILES notation for lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide?
The canonical SMILES for lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide is C=C(C)C(=O)CCCCN.CB(O)O.CC(=O)C(=O)NCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c1.CC(=O)C(=O)NCCNC(=O)c1cc(-c2cccnc2)cc(-c2cccnc2)c1.COC(=O)c1cc(-c2cccnc2)cc(-c2cccnc2)c1.COC(=O)c1cc(Br)cc(Br)c1.O=C(O)c1cc(-c2cccnc2)cc(-c2cccnc2)c1.OB(O)c1ccccc1CBr.[2H]CF.[Li+].[OH-].c1ccncc1.
What is the InChIKey of lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide?
The InChIKey is DOJKNJSXHRVPQV-RBDUOZFWSA-O. The full InChI is InChI=1S/C36H34B2N4O7.C22H20N4O3.C18H14N2O2.C17H12N2O2.C8H6Br2O2.C8H15NO.C7H8BBrO2.C5H5N.CH5BO2.CH3F.Li.H2O/c1-25(43)35(44)39-14-15-40-36(45)32-19-30(26-10-6-16-41(21-26)23-28-8-2-4-12-33(28)37(46)47)18-31(20-32)27-11-7-17-42(22-27)24-29-9-3-5-13-34(29)38(48)49;1-15(27)21(28)25-8-9-26-22(29)20-11-18(16-4-2-6-23-13-16)10-19(12-20)17-5-3-7-24-14-17;1-22-18(21)17-9-15(13-4-2-6-19-11-13)8-16(10-17)14-5-3-7-20-12-14;20-17(21)16-8-14(12-3-1-5-18-10-12)7-15(9-16)13-4-2-6-19-11-13;1-12-8(11)5-2-6(9)4-7(10)3-5;1-7(2)8(10)5-3-4-6-9;9-5-6-3-1-2-4-7(6)8(10)11;1-2-4-6-5-3-1;1-2(3)4;1-2;;/h2-13,16-22,46-49H,14-15,23-24H2,1H3;2-7,10-14H,8-9H2,1H3,(H,25,28)(H,26,29);2-12H,1H3;1-11H,(H,20,21);2-4H,1H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-5H;3-4H,1H3;1H3;;1H2/q;;;;;;;;;;+1;/p+1/i;;;;;;;;;1D;;.
What are the key properties of lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide?
lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide has a molecular weight of 2461.33 g/mol, XLogP of 10.94, 34 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;7-amino-2-methylhept-1-en-3-one;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-oxopropanoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;3,5-dipyridin-3-ylbenzoic acid;methylboronic acid;methyl 3,5-dibromobenzoate;methyl 3,5-dipyridin-3-ylbenzoate;N-[2-(2-oxopropanoylamino)ethyl]-3,5-dipyridin-3-ylbenzamide;pyridine;hydroxide is sourced from PubChem (CID 159953798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).