dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid

C29H42Li2N4O4-4 — CID 176962369

About dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid

dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid (PubChem CID 176962369) has the molecular formula C29H42Li2N4O4-4 and a molecular weight of 524.56 g/mol. Its IUPAC name is dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid.

Molecular Properties

• Compound Name: dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid
• PubChem CID: 176962369
• Molecular Formula: C29H42Li2N4O4-4
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.35
• IUPAC Name: dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid
• SMILES: [CH2-]CCCc1ccc2c(n1)NCCC2.[CH2-]CNC[CH2-].[CH2-]COc1ccccc1.[CH2-]C[C@H](N[C-]=O)C(=O)O.[Li+].[Li+]
• InChI: InChI=1S/C12H17N2.C8H9O.C5H7NO3.C4H9N.2Li/c1-2-3-6-11-8-7-10-5-4-9-13-12(10)14-11;1-2-9-8-6-4-3-5-7-8;1-2-4(5(8)9)6-3-7;1-3-5-4-2;;/h7-8H,1-6,9H2,(H,13,14);3-7H,1-2H2;4H,1-2H2,(H,6,7)(H,8,9);5H,1-4H2;;/q2*-1;2*-2;2*+1/t;;4-;;;/m..0.../s1
• InChIKey: NYBVUHYVOUIAEK-ZXKKGSCQSA-N
• XLogP: -1.93
• TPSA: 112.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid?

The IUPAC name of dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid (CID 176962369) is dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid.

What is the SMILES notation for dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid?

The canonical SMILES for dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid is [CH2-]CCCc1ccc2c(n1)NCCC2.[CH2-]CNC[CH2-].[CH2-]COc1ccccc1.[CH2-]C[C@H](N[C-]=O)C(=O)O.[Li+].[Li+].

What is the InChIKey of dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid?

The InChIKey is NYBVUHYVOUIAEK-ZXKKGSCQSA-N. The full InChI is InChI=1S/C12H17N2.C8H9O.C5H7NO3.C4H9N.2Li/c1-2-3-6-11-8-7-10-5-4-9-13-12(10)14-11;1-2-9-8-6-4-3-5-7-8;1-2-4(5(8)9)6-3-7;1-3-5-4-2;;/h7-8H,1-6,9H2,(H,13,14);3-7H,1-2H2;4H,1-2H2,(H,6,7)(H,8,9);5H,1-4H2;;/q2*-1;2*-2;2*+1/t;;4-;;;/m..0.../s1.

What are the key properties of dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid?

dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid has a molecular weight of 524.56 g/mol, XLogP of -1.93, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;ethoxybenzene;N-ethylethanamine;(2S)-2-(oxomethylamino)butanoic acid is sourced from PubChem (CID 176962369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).