lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride

C140H146B3Br5Cl2LiN25O19 — CID 161164570

IUPAClithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride
SMILESBrc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.C.C=C(C)C(=O)NCCCCC(=O)C(CCCCNC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1)NC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.C=C(C)C(=O)NCCCCC(=O)C(N)CCCCN.CCOC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.CCOC(=O)c1cncc(Br)c1.Cl.Cl.O=C(O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.OB(O)c1cccnc1.OB(O)c1cncc(-c2cccnc2)c1.[Li+].[OH-]
InChIInChI=1S/C46H45N9O4.C18H15N3O2.C16H11N3O2.C14H27N3O2.C10H9BN2O2.C10H7BrN2.C8H8BrNO2.C7H8BBrO2.C5H6BNO2.C5H3Br2N.CH4.2ClH.Li.H2O/c1-31(2)44(57)53-15-6-4-12-43(56)42(55-46(59)41-20-39(28-52-30-41)37-18-35(24-50-26-37)33-10-8-14-48-22-33)11-3-5-16-54-45(58)40-19-38(27-51-29-40)36-17-34(23-49-25-36)32-9-7-13-47-21-32;1-2-23-18(22)17-7-16(11-21-12-17)15-6-14(9-20-10-15)13-4-3-5-19-8-13;20-16(21)15-5-14(9-19-10-15)13-4-12(7-18-8-13)11-2-1-3-17-6-11;1-11(2)14(19)17-10-6-4-8-13(18)12(16)7-3-5-9-15;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;1-2-12-8(11)6-3-7(9)5-10-4-6;9-5-6-3-1-2-4-7(6)8(10)11;8-6(9)5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;;;;;/h7-10,13-14,17-30,42H,1,3-6,11-12,15-16H2,2H3,(H,53,57)(H,54,58)(H,55,59);3-12H,2H2,1H3;1-10H,(H,20,21);12H,1,3-10,15-16H2,2H3,(H,17,19);1-7,14-15H;1-7H;3-5H,2H2,1H3;1-4,10-11H,5H2;1-4,8-9H;1-3H;1H4;2*1H;;1H2/q;;;;;;;;;;;;;+1;/p-1
InChIKeyYLEIGMILEYCHRB-UHFFFAOYSA-M
MW2992.67 g/mol
LogP18.70
Rot. Bonds45

About lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride

lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride (PubChem CID 161164570) has the molecular formula C140H146B3Br5Cl2LiN25O19 and a molecular weight of 2992.67 g/mol. Its IUPAC name is lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride.

Molecular Properties

Compound Namelithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride
PubChem CID161164570
Molecular FormulaC140H146B3Br5Cl2LiN25O19
Molecular Weight2992.67 g/mol
Exact Mass2985.70
IUPAC Namelithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride
SMILESBrc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.C.C=C(C)C(=O)NCCCCC(=O)C(CCCCNC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1)NC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.C=C(C)C(=O)NCCCCC(=O)C(N)CCCCN.CCOC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.CCOC(=O)c1cncc(Br)c1.Cl.Cl.O=C(O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.OB(O)c1cccnc1.OB(O)c1cncc(-c2cccnc2)c1.[Li+].[OH-]
InChIInChI=1S/C46H45N9O4.C18H15N3O2.C16H11N3O2.C14H27N3O2.C10H9BN2O2.C10H7BrN2.C8H8BrNO2.C7H8BBrO2.C5H6BNO2.C5H3Br2N.CH4.2ClH.Li.H2O/c1-31(2)44(57)53-15-6-4-12-43(56)42(55-46(59)41-20-39(28-52-30-41)37-18-35(24-50-26-37)33-10-8-14-48-22-33)11-3-5-16-54-45(58)40-19-38(27-51-29-40)36-17-34(23-49-25-36)32-9-7-13-47-21-32;1-2-23-18(22)17-7-16(11-21-12-17)15-6-14(9-20-10-15)13-4-3-5-19-8-13;20-16(21)15-5-14(9-19-10-15)13-4-12(7-18-8-13)11-2-1-3-17-6-11;1-11(2)14(19)17-10-6-4-8-13(18)12(16)7-3-5-9-15;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;1-2-12-8(11)6-3-7(9)5-10-4-6;9-5-6-3-1-2-4-7(6)8(10)11;8-6(9)5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;;;;;/h7-10,13-14,17-30,42H,1,3-6,11-12,15-16H2,2H3,(H,53,57)(H,54,58)(H,55,59);3-12H,2H2,1H3;1-10H,(H,20,21);12H,1,3-10,15-16H2,2H3,(H,17,19);1-7,14-15H;1-7H;3-5H,2H2,1H3;1-4,10-11H,5H2;1-4,8-9H;1-3H;1H4;2*1H;;1H2/q;;;;;;;;;;;;;+1;/p-1
InChIKeyYLEIGMILEYCHRB-UHFFFAOYSA-M
XLogP18.70
TPSA688.77 Ų
H-Bond Donors13
H-Bond Acceptors39
Rotatable Bonds45
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002992.67
LogP ≤ 518.70
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1039

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'}

Analyze lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;N-[6-[[5-[2,6-bis[(5-pyridin-3-ylpyridine-3-carbonyl)amino]hexanoylamino]-6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxohexyl]amino]-6-oxo-5-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]hexyl]-5-pyridin-3-ylpyridine-3-carboxamide;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[1-[[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[5-(2,6-diaminohexanoylamino)-6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxohexyl]hexanamide;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;5-pyridin-3-ylpyridine-3-carboxylic acid;heptahydrochloride
CID 157418393
benzyl N-(5-bromo-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;tert-butyl 4-(5-amino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[5-(phenylmethoxycarbonylamino)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-methyl-N-(5-piperidin-4-yl-3-pyridinyl)propanamide
CID 157429935
CID 157446403
CID 157446403
[3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;pentachloride
CID 157694943
N-(3-aminopropyl)-2-methylprop-2-enamide;[2-[[3-[1-[(2-boronophenyl)methyl]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-(2-methylprop-2-enoylamino)propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;5-pyridin-3-ylpyridine-3-carbonyl chloride;5-pyridin-3-ylpyridine-3-carboxylic acid;thionyl dichloride;pentahydrochloride
CID 157711404
CID 158039830
CID 158039830
CID 158065009
CID 158065009
[3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;hexachloride
CID 158690340
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
lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]hexyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride
CID 158841574
CID 159375638
CID 159375638
(3-Acetylpyridin-1-ium-1-yl)methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate;tert-butyl 1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carboxylate;(3-carbamoylpyridin-1-ium-1-yl)methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate;[3-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate;pentachloride
CID 159511016

Frequently Asked Questions

What is the IUPAC name of lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride?
The IUPAC name of lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride (CID 161164570) is lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride.
What is the SMILES notation for lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride?
The canonical SMILES for lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride is Brc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.C.C=C(C)C(=O)NCCCCC(=O)C(CCCCNC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1)NC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.C=C(C)C(=O)NCCCCC(=O)C(N)CCCCN.CCOC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.CCOC(=O)c1cncc(Br)c1.Cl.Cl.O=C(O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.OB(O)c1cccnc1.OB(O)c1cncc(-c2cccnc2)c1.[Li+].[OH-].
What is the InChIKey of lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride?
The InChIKey is YLEIGMILEYCHRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H45N9O4.C18H15N3O2.C16H11N3O2.C14H27N3O2.C10H9BN2O2.C10H7BrN2.C8H8BrNO2.C7H8BBrO2.C5H6BNO2.C5H3Br2N.CH4.2ClH.Li.H2O/c1-31(2)44(57)53-15-6-4-12-43(56)42(55-46(59)41-20-39(28-52-30-41)37-18-35(24-50-26-37)33-10-8-14-48-22-33)11-3-5-16-54-45(58)40-19-38(27-51-29-40)36-17-34(23-49-25-36)32-9-7-13-47-21-32;1-2-23-18(22)17-7-16(11-21-12-17)15-6-14(9-20-10-15)13-4-3-5-19-8-13;20-16(21)15-5-14(9-19-10-15)13-4-12(7-18-8-13)11-2-1-3-17-6-11;1-11(2)14(19)17-10-6-4-8-13(18)12(16)7-3-5-9-15;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;1-2-12-8(11)6-3-7(9)5-10-4-6;9-5-6-3-1-2-4-7(6)8(10)11;8-6(9)5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;;;;;/h7-10,13-14,17-30,42H,1,3-6,11-12,15-16H2,2H3,(H,53,57)(H,54,58)(H,55,59);3-12H,2H2,1H3;1-10H,(H,20,21);12H,1,3-10,15-16H2,2H3,(H,17,19);1-7,14-15H;1-7H;3-5H,2H2,1H3;1-4,10-11H,5H2;1-4,8-9H;1-3H;1H4;2*1H;;1H2/q;;;;;;;;;;;;;+1;/p-1.
What are the key properties of lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride?
lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride has a molecular weight of 2992.67 g/mol, XLogP of 18.70, 45 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;[2-(bromomethyl)phenyl]boronic acid;3-bromo-5-pyridin-3-ylpyridine;N-(6,10-diamino-5-oxodecyl)-2-methylprop-2-enamide;3,5-dibromopyridine;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylate;methane;N-[10-(2-methylprop-2-enoylamino)-6-oxo-5-[[5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carbonyl]amino]decyl]-5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxamide;pyridin-3-ylboronic acid;(5-pyridin-3-yl-3-pyridinyl)boronic acid;5-(5-pyridin-3-yl-3-pyridinyl)pyridine-3-carboxylic acid;hydroxide;dihydrochloride is sourced from PubChem (CID 161164570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).