lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid

C64H113LiN9NaO30S4 — CID 161399655

About lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid

lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid (PubChem CID 161399655) has the molecular formula C64H113LiN9NaO30S4 and a molecular weight of 1646.84 g/mol. Its IUPAC name is lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid.

Molecular Properties

• Compound Name: lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid
• PubChem CID: 161399655
• Molecular Formula: C64H113LiN9NaO30S4
• Molecular Weight: 1646.84 g/mol
• Exact Mass: 1645.65
• IUPAC Name: lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid
• SMILES: C=C(C)C(=O)NC(C)(C)CS(=O)(=O)O.C=C(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].C=C(C)C(=O)NC(CO)(CO)CO.C=C(C)C(=O)NCCCO.C=C(C)C(=O)NCCO.C=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C=CC(=O)NCCC(=O)O.C=CC(=O)NCCCC(=O)O.[Li+].[Na+]
• InChI: InChI=1S/2C8H15NO4S.C8H15NO4.2C7H13NO4S.C7H11NO3.C7H13NO2.C6H9NO3.C6H11NO2.Li.Na/c2*1-6(2)7(10)9-8(3,4)5-14(11,12)13;1-6(2)7(13)9-8(3-10,4-11)5-12;2*1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-6(9)8-5-3-4-7(10)11;1-6(2)7(10)8-4-3-5-9;1-2-5(8)7-4-3-6(9)10;1-5(2)6(9)7-3-4-8;;/h2*1,5H2,2-4H3,(H,9,10)(H,11,12,13);10-12H,1,3-5H2,2H3,(H,9,13);2*4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2,(H,8,9)(H,10,11);9H,1,3-5H2,2H3,(H,8,10);2H,1,3-4H2,(H,7,8)(H,9,10);8H,1,3-4H2,2H3,(H,7,9);;/q;;;;;;;;;2*+1/p-2
• InChIKey: VUBIURXPDFTBFN-UHFFFAOYSA-L
• XLogP: -8.03
• TPSA: 660.79 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.84
LogP ≤ 5	-8.03
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid?

The IUPAC name of lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid (CID 161399655) is lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid.

What is the SMILES notation for lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid?

The canonical SMILES for lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid is C=C(C)C(=O)NC(C)(C)CS(=O)(=O)O.C=C(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].C=C(C)C(=O)NC(CO)(CO)CO.C=C(C)C(=O)NCCCO.C=C(C)C(=O)NCCO.C=CC(=O)NC(C)(C)CS(=O)(=O)O.C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C=CC(=O)NCCC(=O)O.C=CC(=O)NCCCC(=O)O.[Li+].[Na+].

What is the InChIKey of lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid?

The InChIKey is VUBIURXPDFTBFN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H15NO4S.C8H15NO4.2C7H13NO4S.C7H11NO3.C7H13NO2.C6H9NO3.C6H11NO2.Li.Na/c2*1-6(2)7(10)9-8(3,4)5-14(11,12)13;1-6(2)7(13)9-8(3-10,4-11)5-12;2*1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-6(9)8-5-3-4-7(10)11;1-6(2)7(10)8-4-3-5-9;1-2-5(8)7-4-3-6(9)10;1-5(2)6(9)7-3-4-8;;/h2*1,5H2,2-4H3,(H,9,10)(H,11,12,13);10-12H,1,3-5H2,2H3,(H,9,13);2*4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2,(H,8,9)(H,10,11);9H,1,3-5H2,2H3,(H,8,10);2H,1,3-4H2,(H,7,8)(H,9,10);8H,1,3-4H2,2H3,(H,7,9);;/q;;;;;;;;;2*+1/p-2.

What are the key properties of lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid?

lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid has a molecular weight of 1646.84 g/mol, XLogP of -8.03, 37 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;sodium;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;N-(2-hydroxyethyl)-2-methylprop-2-enamide;N-(3-hydroxypropyl)-2-methylprop-2-enamide;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;4-(prop-2-enoylamino)butanoic acid;3-(prop-2-enoylamino)propanoic acid is sourced from PubChem (CID 161399655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).