lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide

C142H128B4Br6LiN22O16- — CID 158794091

About lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide

lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide (PubChem CID 158794091) has the molecular formula C142H128B4Br6LiN22O16- and a molecular weight of 2928.34 g/mol. Its IUPAC name is lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide
• PubChem CID: 158794091
• Molecular Formula: C142H128B4Br6LiN22O16-
• Molecular Weight: 2928.34 g/mol
• Exact Mass: 2921.55
• IUPAC Name: lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide
• SMILES: Brc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.C=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCCNC(=O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cc(Br)cc(Br)c1.O=C(O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.OB(O)c1cccnc1.OB(O)c1cncc(-c2cccnc2)c1.[BH3-]C.[Li+].[OH-]
• InChI: InChI=1S/C34H30N6O2.C28H20N4O2.C27H18N4O2.C10H9BN2O2.C10H7BrN2.C8H6Br2O2.C7H8BBrO2.C7H14N2O.C5H6BNO2.C5H3Br2N.CH6B.Li.H2O/c1-23(2)33(41)39-10-5-11-40-34(42)28-13-26(31-15-29(19-37-21-31)24-6-3-8-35-17-24)12-27(14-28)32-16-30(20-38-22-32)25-7-4-9-36-18-25;1-34-28(33)23-9-21(26-11-24(15-31-17-26)19-4-2-6-29-13-19)8-22(10-23)27-12-25(16-32-18-27)20-5-3-7-30-14-20;32-27(33)22-8-20(25-10-23(14-30-16-25)18-3-1-5-28-12-18)7-21(9-22)26-11-24(15-31-17-26)19-4-2-6-29-13-19;14-11(15)10-4-9(6-13-7-10)8-2-1-3-12-5-8;11-10-4-9(6-13-7-10)8-2-1-3-12-5-8;1-12-8(11)5-2-6(9)4-7(10)3-5;9-5-6-3-1-2-4-7(6)8(10)11;1-6(2)7(10)9-5-3-4-8;8-6(9)5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;1-2;;/h3-4,6-9,12-22H,1,5,10-11H2,2H3,(H,39,41)(H,40,42);2-18H,1H3;1-17H,(H,32,33);1-7,14-15H;1-7H;2-4H,1H3;1-4,10-11H,5H2;1,3-5,8H2,2H3,(H,9,10);1-4,8-9H;1-3H;1-2H3;;1H2/q;;;;;;;;;;-1;+1;/p-1
• InChIKey: ISQMTESKJPMPFZ-UHFFFAOYSA-M
• XLogP: 20.71
• TPSA: 586.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 31
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2928.34
LogP ≤ 5	20.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide?

The IUPAC name of lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide (CID 158794091) is lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide.

What is the SMILES notation for lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide?

The canonical SMILES for lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide is Brc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.C=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCCNC(=O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cc(Br)cc(Br)c1.O=C(O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.OB(O)c1cccnc1.OB(O)c1cncc(-c2cccnc2)c1.[BH3-]C.[Li+].[OH-].

What is the InChIKey of lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide?

The InChIKey is ISQMTESKJPMPFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H30N6O2.C28H20N4O2.C27H18N4O2.C10H9BN2O2.C10H7BrN2.C8H6Br2O2.C7H8BBrO2.C7H14N2O.C5H6BNO2.C5H3Br2N.CH6B.Li.H2O/c1-23(2)33(41)39-10-5-11-40-34(42)28-13-26(31-15-29(19-37-21-31)24-6-3-8-35-17-24)12-27(14-28)32-16-30(20-38-22-32)25-7-4-9-36-18-25;1-34-28(33)23-9-21(26-11-24(15-31-17-26)19-4-2-6-29-13-19)8-22(10-23)27-12-25(16-32-18-27)20-5-3-7-30-14-20;32-27(33)22-8-20(25-10-23(14-30-16-25)18-3-1-5-28-12-18)7-21(9-22)26-11-24(15-31-17-26)19-4-2-6-29-13-19;14-11(15)10-4-9(6-13-7-10)8-2-1-3-12-5-8;11-10-4-9(6-13-7-10)8-2-1-3-12-5-8;1-12-8(11)5-2-6(9)4-7(10)3-5;9-5-6-3-1-2-4-7(6)8(10)11;1-6(2)7(10)9-5-3-4-8;8-6(9)5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;1-2;;/h3-4,6-9,12-22H,1,5,10-11H2,2H3,(H,39,41)(H,40,42);2-18H,1H3;1-17H,(H,32,33);1-7,14-15H;1-7H;2-4H,1H3;1-4,10-11H,5H2;1,3-5,8H2,2H3,(H,9,10);1-4,8-9H;1-3H;1-2H3;;1H2/q;;;;;;;;;;-1;+1;/p-1.

What are the key properties of lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide?

lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide has a molecular weight of 2928.34 g/mol, XLogP of 20.71, 31 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoic acid;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;methyl 3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzoate;methylboranuide;methyl 3,5-dibromobenzoate;N-[3-(2-methylprop-2-enoylamino)propyl]-3,5-bis(5-pyridin-3-yl-3-pyridinyl)benzamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;hydroxide is sourced from PubChem (CID 158794091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).