lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide

C144H152B3BrFLiN16O28+2 — CID 159318203

About lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide

lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide (PubChem CID 159318203) has the molecular formula C144H152B3BrFLiN16O28+2 and a molecular weight of 2694.17 g/mol. Its IUPAC name is lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide
• PubChem CID: 159318203
• Molecular Formula: C144H152B3BrFLiN16O28+2
• Molecular Weight: 2694.17 g/mol
• Exact Mass: 2692.06
• IUPAC Name: lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide
• SMILES: C.C=C(C)C(=O)CCCCN.C=C(C)C(=O)NCCCNC(=O)c1cc(CC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)cc(CC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)c1.C=C(C)C(=O)NCCCNC(=O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.COC(=O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.COC(=O)c1cc(N)cc(N)c1.O=C(O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[2H]CF.[Li+].[OH-]
• InChI: InChI=1S/C42H42B2N4O8.C28H28N4O4.C22H18N2O4.C21H16N2O4.C8H10N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH3F.CH4.Li.H2O/c1-29(2)41(51)45-16-7-17-46-42(52)36-23-30(25-39(49)32-12-18-47(19-13-32)27-34-8-3-5-10-37(34)43(53)54)22-31(24-36)26-40(50)33-14-20-48(21-15-33)28-35-9-4-6-11-38(35)44(55)56;1-19(2)27(35)31-8-3-9-32-28(36)24-15-20(17-25(33)22-4-10-29-11-5-22)14-21(16-24)18-26(34)23-6-12-30-13-7-23;1-28-22(27)19-11-15(13-20(25)17-2-6-23-7-3-17)10-16(12-19)14-21(26)18-4-8-24-9-5-18;24-19(16-1-5-22-6-2-16)12-14-9-15(11-18(10-14)21(26)27)13-20(25)17-3-7-23-8-4-17;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;8-6(9)5-1-3-7-4-2-5;1-2;;;/h3-6,8-15,18-24,53-56H,1,7,16-17,25-28H2,2H3;4-7,10-16H,1,3,8-9,17-18H2,2H3,(H,31,35)(H,32,36);2-12H,13-14H2,1H3;1-11H,12-13H2,(H,26,27);2-4H,9-10H2,1H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-4H,(H,8,9);1H3;1H4;;1H2/q;;;;;;;;;;+1;/p+1/i;;;;;;;;1D
• InChIKey: GBJZVSVWPVTJCD-ZOPHDJMJSA-O
• XLogP: 10.65
• TPSA: 724.66 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 53
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2694.17
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide?

The IUPAC name of lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide (CID 159318203) is lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide.

What is the SMILES notation for lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide?

The canonical SMILES for lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide is C.C=C(C)C(=O)CCCCN.C=C(C)C(=O)NCCCNC(=O)c1cc(CC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)cc(CC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)c1.C=C(C)C(=O)NCCCNC(=O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.COC(=O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.COC(=O)c1cc(N)cc(N)c1.O=C(O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[2H]CF.[Li+].[OH-].

What is the InChIKey of lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide?

The InChIKey is GBJZVSVWPVTJCD-ZOPHDJMJSA-O. The full InChI is InChI=1S/C42H42B2N4O8.C28H28N4O4.C22H18N2O4.C21H16N2O4.C8H10N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH3F.CH4.Li.H2O/c1-29(2)41(51)45-16-7-17-46-42(52)36-23-30(25-39(49)32-12-18-47(19-13-32)27-34-8-3-5-10-37(34)43(53)54)22-31(24-36)26-40(50)33-14-20-48(21-15-33)28-35-9-4-6-11-38(35)44(55)56;1-19(2)27(35)31-8-3-9-32-28(36)24-15-20(17-25(33)22-4-10-29-11-5-22)14-21(16-24)18-26(34)23-6-12-30-13-7-23;1-28-22(27)19-11-15(13-20(25)17-2-6-23-7-3-17)10-16(12-19)14-21(26)18-4-8-24-9-5-18;24-19(16-1-5-22-6-2-16)12-14-9-15(11-18(10-14)21(26)27)13-20(25)17-3-7-23-8-4-17;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;8-6(9)5-1-3-7-4-2-5;1-2;;;/h3-6,8-15,18-24,53-56H,1,7,16-17,25-28H2,2H3;4-7,10-16H,1,3,8-9,17-18H2,2H3,(H,31,35)(H,32,36);2-12H,13-14H2,1H3;1-11H,12-13H2,(H,26,27);2-4H,9-10H2,1H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-4H,(H,8,9);1H3;1H4;;1H2/q;;;;;;;;;;+1;/p+1/i;;;;;;;;1D;;;.

What are the key properties of lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide?

lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide has a molecular weight of 2694.17 g/mol, XLogP of 10.65, 53 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;7-amino-2-methylhept-1-en-3-one;3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoic acid;[2-[[4-[2-[3-[2-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]-2-oxoethyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]acetyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;deuterio(fluoro)methane;methane;methyl 3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzoate;methyl 3,5-diaminobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(2-oxo-2-pyridin-4-ylethyl)benzamide;pyridine-4-carboxylic acid;hydroxide is sourced from PubChem (CID 159318203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).