lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide

C93H107LiN18O9 — CID 160504272

IUPAClithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide
SMILESCC(C)C(=O)/N=C/N(C)C.CC(N)c1cnccn1.COC(=O)c1cc(-c2ccc(C)cc2)cc(-n2ncnc2C(C)C)c1.COC(=O)c1cc(NN)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)CC(C)c3cnccn3)cc(-n3ncnc3C(C)C)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)cc1.[Li+].[OH-]
InChIInChI=1S/C26H27N5O.C20H21N3O2.C19H19N3O2.C15H16N2O2.C7H14N2O.C6H9N3.Li.H2O/c1-17(2)26-29-16-30-31(26)23-13-21(20-7-5-18(3)6-8-20)12-22(14-23)25(32)11-19(4)24-15-27-9-10-28-24;1-13(2)19-21-12-22-23(19)18-10-16(9-17(11-18)20(24)25-4)15-7-5-14(3)6-8-15;1-12(2)18-20-11-21-22(18)17-9-15(8-16(10-17)19(23)24)14-6-4-13(3)5-7-14;1-10-3-5-11(6-4-10)12-7-13(15(18)19-2)9-14(8-12)17-16;1-6(2)7(10)8-5-9(3)4;1-5(7)6-4-8-2-3-9-6;;/h5-10,12-17,19H,11H2,1-4H3;5-13H,1-4H3;4-12H,1-3H3,(H,23,24);3-9,17H,16H2,1-2H3;5-6H,1-4H3;2-5H,7H2,1H3;;1H2/q;;;;;;+1;/p-1/b;;;;8-5+;;;
InChIKeyQSELGPQKSPOCHX-QEIDFPDBSA-M
MW1627.94 g/mol
LogP14.57
Rot. Bonds21

About lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide

lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide (PubChem CID 160504272) has the molecular formula C93H107LiN18O9 and a molecular weight of 1627.94 g/mol. Its IUPAC name is lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide.

Molecular Properties

Compound Namelithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide
PubChem CID160504272
Molecular FormulaC93H107LiN18O9
Molecular Weight1627.94 g/mol
Exact Mass1626.86
IUPAC Namelithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide
SMILESCC(C)C(=O)/N=C/N(C)C.CC(N)c1cnccn1.COC(=O)c1cc(-c2ccc(C)cc2)cc(-n2ncnc2C(C)C)c1.COC(=O)c1cc(NN)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)CC(C)c3cnccn3)cc(-n3ncnc3C(C)C)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)cc1.[Li+].[OH-]
InChIInChI=1S/C26H27N5O.C20H21N3O2.C19H19N3O2.C15H16N2O2.C7H14N2O.C6H9N3.Li.H2O/c1-17(2)26-29-16-30-31(26)23-13-21(20-7-5-18(3)6-8-20)12-22(14-23)25(32)11-19(4)24-15-27-9-10-28-24;1-13(2)19-21-12-22-23(19)18-10-16(9-17(11-18)20(24)25-4)15-7-5-14(3)6-8-15;1-12(2)18-20-11-21-22(18)17-9-15(8-16(10-17)19(23)24)14-6-4-13(3)5-7-14;1-10-3-5-11(6-4-10)12-7-13(15(18)19-2)9-14(8-12)17-16;1-6(2)7(10)8-5-9(3)4;1-5(7)6-4-8-2-3-9-6;;/h5-10,12-17,19H,11H2,1-4H3;5-13H,1-4H3;4-12H,1-3H3,(H,23,24);3-9,17H,16H2,1-2H3;5-6H,1-4H3;2-5H,7H2,1H3;;1H2/q;;;;;;+1;/p-1/b;;;;8-5+;;;
InChIKeyQSELGPQKSPOCHX-QEIDFPDBSA-M
XLogP14.57
TPSA377.40 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001627.94
LogP ≤ 514.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide with MolForge

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Related Compounds

sodium;methyl 3-hydrazinyl-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetamide;hydroxide;hydrochloride
CID 160723268
3-[5-[1-(Dimethylamino)ethyl]-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-pyrazin-2-ylethanamine
CID 67344058
lithium;1,1-dimethoxy-N,N-dimethylmethanamine;2-hydroxypropanamide;iodomethane;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;1-[3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)phenyl]-3-pyrazin-2-ylbutan-1-one;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-[5-(1-hydroxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate;1-pyrazin-2-ylethanamine;hydroxide
CID 157575175
Sodium;acetamide;methyl 3-hydrazinyl-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(5-methyl-1,2,4-triazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-methyl-1,2,4-triazol-1-yl)phenyl]propan-1-one;3-(5-methyl-2-pyridinyl)-5-(5-methyl-1,2,4-triazol-1-yl)benzoic acid;hydroxide;hydrochloride
CID 157773723
lithium;1,1-dimethoxy-N,N-dimethylmethanamine;2-hydroxypropanamide;iodomethane;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-[5-(1-hydroxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate;methyl 3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoate;1-pyrazin-2-ylethanamine;hydroxide
CID 158064150
3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)benzoic acid;3-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide
CID 158508808
Disodium;methyl 3-amino-5-(4-methylphenyl)benzoate;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;bis(3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid);2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;3-(5-methylpyrazin-2-yl)-1-[3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]propan-1-one;hydroxide;nitrite;hydrochloride
CID 158917076
3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)benzoic acid;3-(4-methylphenyl)-5-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-N-(1-pyrazin-2-ylethyl)benzamide
CID 159459889
lithium;sodium;bromozinc(1+);2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;1-[2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl]-3-(5-methylpyrazin-2-yl)propan-1-one;methyl 5-amino-2-fluoro-3-iodobenzoate;methyl 2-fluoro-3-iodo-5-(2-methylpropanoylamino)benzoate;methyl 2-fluoro-3-iodo-5-(5-propan-2-yltetrazol-1-yl)benzoate;methyl 2-fluoro-3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate;(5-methylpyrazin-2-yl)methanamine;5-methyl-2H-pyridin-2-ide;azide;hydroxide
CID 159654717
sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate
CID 160573809
disodium;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-hydrazinyl-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;2-methylpropanamide;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzamide;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;hydroxide;nitrite;hydrochloride
CID 160624607
lithium;2-ethyl-1H-imidazole;3-(2-ethylimidazol-1-yl)-5-(4-methylphenyl)benzoic acid;3-(2-ethylimidazol-1-yl)-5-(4-methylphenyl)-N-(1-pyrazin-2-ylethyl)benzamide;iodocopper;methyl 3-(2-ethylimidazol-1-yl)-5-(4-methylphenyl)benzoate;methyl 3-iodo-5-(4-methylphenyl)benzoate;1-pyrazin-2-ylethanamine;hydroxide
CID 160728814

Frequently Asked Questions

What is the IUPAC name of lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide?
The IUPAC name of lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide (CID 160504272) is lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide.
What is the SMILES notation for lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide?
The canonical SMILES for lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide is CC(C)C(=O)/N=C/N(C)C.CC(N)c1cnccn1.COC(=O)c1cc(-c2ccc(C)cc2)cc(-n2ncnc2C(C)C)c1.COC(=O)c1cc(NN)cc(-c2ccc(C)cc2)c1.Cc1ccc(-c2cc(C(=O)CC(C)c3cnccn3)cc(-n3ncnc3C(C)C)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)cc1.[Li+].[OH-].
What is the InChIKey of lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide?
The InChIKey is QSELGPQKSPOCHX-QEIDFPDBSA-M. The full InChI is InChI=1S/C26H27N5O.C20H21N3O2.C19H19N3O2.C15H16N2O2.C7H14N2O.C6H9N3.Li.H2O/c1-17(2)26-29-16-30-31(26)23-13-21(20-7-5-18(3)6-8-20)12-22(14-23)25(32)11-19(4)24-15-27-9-10-28-24;1-13(2)19-21-12-22-23(19)18-10-16(9-17(11-18)20(24)25-4)15-7-5-14(3)6-8-15;1-12(2)18-20-11-21-22(18)17-9-15(8-16(10-17)19(23)24)14-6-4-13(3)5-7-14;1-10-3-5-11(6-4-10)12-7-13(15(18)19-2)9-14(8-12)17-16;1-6(2)7(10)8-5-9(3)4;1-5(7)6-4-8-2-3-9-6;;/h5-10,12-17,19H,11H2,1-4H3;5-13H,1-4H3;4-12H,1-3H3,(H,23,24);3-9,17H,16H2,1-2H3;5-6H,1-4H3;2-5H,7H2,1H3;;1H2/q;;;;;;+1;/p-1/b;;;;8-5+;;;.
What are the key properties of lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide?
lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide has a molecular weight of 1627.94 g/mol, XLogP of 14.57, 21 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-(dimethylaminomethylidene)-2-methylpropanamide;methyl 3-hydrazinyl-5-(4-methylphenyl)benzoate;methyl 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;1-[3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylbutan-1-one;1-pyrazin-2-ylethanamine;hydroxide is sourced from PubChem (CID 160504272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).