lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide

C122H123B4Br3LiN15O21P- — CID 160563162

IUPAClithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide
SMILESC=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c1.CB(O)O.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.[Li+].[OH-].[P-3].c1ccncc1
InChIInChI=1S/C37H36B2N4O6.C22H20N4O3.C18H14N2O2.C17H12N2O2.C8H6Br2O2.C7H8BBrO2.C7H14N2O.C5H5N.CH5BO2.Li.H2O.P/c1-26(2)36(44)40-15-16-41-37(45)33-20-31(27-11-7-17-42(22-27)24-29-9-3-5-13-34(29)38(46)47)19-32(21-33)28-12-8-18-43(23-28)25-30-10-4-6-14-35(30)39(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;9-5-6-3-1-2-4-7(6)8(10)11;1-6(2)7(10)9-5-3-4-8;1-2-4-6-5-3-1;1-2(3)4;;;/h3-14,17-23,46-49H,1,15-16,24-25H2,2H3;2-7,10-14H,8-9H2,1H3,(H,25,28)(H,26,29);2-12H,1H3;1-11H,(H,20,21);2-4H,1H3;1-4,10-11H,5H2;1,3-5,8H2,2H3,(H,9,10);1-5H;3-4H,1H3;;1H2;/q;;;;;;;;;+1;;-3/p+1
InChIKeySBQWEMWZWZHLPK-UHFFFAOYSA-O
MW2456.28 g/mol
LogP10.97
Rot. Bonds33

About lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide

lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide (PubChem CID 160563162) has the molecular formula C122H123B4Br3LiN15O21P- and a molecular weight of 2456.28 g/mol. Its IUPAC name is lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide.

Molecular Properties

Compound Namelithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide
PubChem CID160563162
Molecular FormulaC122H123B4Br3LiN15O21P-
Molecular Weight2456.28 g/mol
Exact Mass2452.68
IUPAC Namelithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide
SMILESC=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c1.CB(O)O.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.[Li+].[OH-].[P-3].c1ccncc1
InChIInChI=1S/C37H36B2N4O6.C22H20N4O3.C18H14N2O2.C17H12N2O2.C8H6Br2O2.C7H8BBrO2.C7H14N2O.C5H5N.CH5BO2.Li.H2O.P/c1-26(2)36(44)40-15-16-41-37(45)33-20-31(27-11-7-17-42(22-27)24-29-9-3-5-13-34(29)38(46)47)19-32(21-33)28-12-8-18-43(23-28)25-30-10-4-6-14-35(30)39(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;9-5-6-3-1-2-4-7(6)8(10)11;1-6(2)7(10)9-5-3-4-8;1-2-4-6-5-3-1;1-2(3)4;;;/h3-14,17-23,46-49H,1,15-16,24-25H2,2H3;2-7,10-14H,8-9H2,1H3,(H,25,28)(H,26,29);2-12H,1H3;1-11H,(H,20,21);2-4H,1H3;1-4,10-11H,5H2;1,3-5,8H2,2H3,(H,9,10);1-5H;3-4H,1H3;;1H2;/q;;;;;;;;;+1;;-3/p+1
InChIKeySBQWEMWZWZHLPK-UHFFFAOYSA-O
XLogP10.97
TPSA568.32 Ų
H-Bond Donors15
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002456.28
LogP ≤ 510.97
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1028

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;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide?
The IUPAC name of lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide (CID 160563162) is lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide.
What is the SMILES notation for lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide?
The canonical SMILES for lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide is C=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCNC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c1.CB(O)O.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.[Li+].[OH-].[P-3].c1ccncc1.
What is the InChIKey of lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide?
The InChIKey is SBQWEMWZWZHLPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H36B2N4O6.C22H20N4O3.C18H14N2O2.C17H12N2O2.C8H6Br2O2.C7H8BBrO2.C7H14N2O.C5H5N.CH5BO2.Li.H2O.P/c1-26(2)36(44)40-15-16-41-37(45)33-20-31(27-11-7-17-42(22-27)24-29-9-3-5-13-34(29)38(46)47)19-32(21-33)28-12-8-18-43(23-28)25-30-10-4-6-14-35(30)39(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;9-5-6-3-1-2-4-7(6)8(10)11;1-6(2)7(10)9-5-3-4-8;1-2-4-6-5-3-1;1-2(3)4;;;/h3-14,17-23,46-49H,1,15-16,24-25H2,2H3;2-7,10-14H,8-9H2,1H3,(H,25,28)(H,26,29);2-12H,1H3;1-11H,(H,20,21);2-4H,1H3;1-4,10-11H,5H2;1,3-5,8H2,2H3,(H,9,10);1-5H;3-4H,1H3;;1H2;/q;;;;;;;;;+1;;-3/p+1.
What are the key properties of lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide?
lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide has a molecular weight of 2456.28 g/mol, XLogP of 10.97, 33 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[3-[1-[(2-boronophenyl)methyl]pyridin-1-ium-3-yl]-5-[2-(2-methylprop-2-enoylamino)ethylcarbamoyl]phenyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;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;phosphorus(3-);pyridine;hydroxide is sourced from PubChem (CID 160563162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).