lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride

C62H121ClLiN20O21S2- — CID 172941586

About lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride

lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride (PubChem CID 172941586) has the molecular formula C62H121ClLiN20O21S2- and a molecular weight of 1589.30 g/mol. Its IUPAC name is lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride
• PubChem CID: 172941586
• Molecular Formula: C62H121ClLiN20O21S2-
• Molecular Weight: 1589.30 g/mol
• Exact Mass: 1587.83
• IUPAC Name: lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride
• SMILES: CC(=O)/C(C)=N/NC(=O)OC(C)(C)C.CC(=O)C(C)=O.CC(=O)[C@H](C)NN.CC(=O)[C@H](C)NNC(=O)OC(C)(C)C.CC(=O)[C@H](C)n1cnc(C)n1.CC(C)(C)OC(=O)NN.CS(=O)(=O)O.Cc1ncn([C@@H](C)C(=O)O)n1.Cc1ncn([C@@H](C)[C-]=O)n1.Cl.S.[H]/N=C(\C)CN[C@@H](C)C(C)=O.[H]/N=C(\C)OCC.[Li+].[OH-]
• InChI: InChI=1S/C9H18N2O3.C9H16N2O3.C7H11N3O.C7H14N2O.C6H9N3O2.C6H8N3O.C5H12N2O2.C4H10N2O.C4H9NO.C4H6O2.CH4O3S.ClH.Li.H2O.H2S/c2*1-6(7(2)12)10-11-8(13)14-9(3,4)5;1-5(6(2)11)10-4-8-7(3)9-10;1-5(8)4-9-6(2)7(3)10;1-4(6(10)11)9-3-7-5(2)8-9;1-5(3-10)9-4-7-6(2)8-9;1-5(2,3)9-4(8)7-6;1-3(6-5)4(2)7;1-3-6-4(2)5;1-3(5)4(2)6;1-5(2,3)4;;;;/h6,10H,1-5H3,(H,11,13);1-5H3,(H,11,13);4-5H,1-3H3;6,8-9H,4H2,1-3H3;3-4H,1-2H3,(H,10,11);4-5H,1-2H3;6H2,1-3H3,(H,7,8);3,6H,5H2,1-2H3;5H,3H2,1-2H3;1-2H3;1H3,(H,2,3,4);1H;;2*1H2/q;;;;;-1;;;;;;;+1;;/p-1/b;10-6+;;8-5+;;;;;5-4+;;;;;;/t6-;;5-;6-;4-;5-;;3-;;;;;;;/m0.0000.0......./s1
• InChIKey: VJFULFMKWIOQNS-UKCDZWGXSA-M
• XLogP: 2.15
• TPSA: 622.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1589.30
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride?

The IUPAC name of lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride (CID 172941586) is lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride.

What is the SMILES notation for lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride?

The canonical SMILES for lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride is CC(=O)/C(C)=N/NC(=O)OC(C)(C)C.CC(=O)C(C)=O.CC(=O)[C@H](C)NN.CC(=O)[C@H](C)NNC(=O)OC(C)(C)C.CC(=O)[C@H](C)n1cnc(C)n1.CC(C)(C)OC(=O)NN.CS(=O)(=O)O.Cc1ncn([C@@H](C)C(=O)O)n1.Cc1ncn([C@@H](C)[C-]=O)n1.Cl.S.[H]/N=C(\C)CN[C@@H](C)C(C)=O.[H]/N=C(\C)OCC.[Li+].[OH-].

What is the InChIKey of lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride?

The InChIKey is VJFULFMKWIOQNS-UKCDZWGXSA-M. The full InChI is InChI=1S/C9H18N2O3.C9H16N2O3.C7H11N3O.C7H14N2O.C6H9N3O2.C6H8N3O.C5H12N2O2.C4H10N2O.C4H9NO.C4H6O2.CH4O3S.ClH.Li.H2O.H2S/c2*1-6(7(2)12)10-11-8(13)14-9(3,4)5;1-5(6(2)11)10-4-8-7(3)9-10;1-5(8)4-9-6(2)7(3)10;1-4(6(10)11)9-3-7-5(2)8-9;1-5(3-10)9-4-7-6(2)8-9;1-5(2,3)9-4(8)7-6;1-3(6-5)4(2)7;1-3-6-4(2)5;1-3(5)4(2)6;1-5(2,3)4;;;;/h6,10H,1-5H3,(H,11,13);1-5H3,(H,11,13);4-5H,1-3H3;6,8-9H,4H2,1-3H3;3-4H,1-2H3,(H,10,11);4-5H,1-2H3;6H2,1-3H3,(H,7,8);3,6H,5H2,1-2H3;5H,3H2,1-2H3;1-2H3;1H3,(H,2,3,4);1H;;2*1H2/q;;;;;-1;;;;;;;+1;;/p-1/b;10-6+;;8-5+;;;;;5-4+;;;;;;/t6-;;5-;6-;4-;5-;;3-;;;;;;;/m0.0000.0......./s1.

What are the key properties of lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride?

lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride has a molecular weight of 1589.30 g/mol, XLogP of 2.15, 19 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride is sourced from PubChem (CID 172941586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).