dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine

C30H46Li2N4O4-4 — CID 176962076

About dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine

dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine (PubChem CID 176962076) has the molecular formula C30H46Li2N4O4-4 and a molecular weight of 540.60 g/mol. Its IUPAC name is dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine.

Molecular Properties

• Compound Name: dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine
• PubChem CID: 176962076
• Molecular Formula: C30H46Li2N4O4-4
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.39
• IUPAC Name: dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine
• SMILES: [CH2-]CC(N[C-]=O)C(O)O.[CH2-]CCCc1ccc2c(n1)NCCC2.[CH2-]CN(C)C[CH2-].[CH2-]COc1ccccc1.[Li+].[Li+]
• InChI: InChI=1S/C12H17N2.C8H9O.C5H9NO3.C5H11N.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;1-4-6(3)5-2;;/h7-8H,1-6,9H2,(H,13,14);3-7H,1-2H2;4-5,8-9H,1-2H2,(H,6,7);1-2,4-5H2,3H3;;/q2*-1;2*-2;2*+1
• InChIKey: AMSKKUAYBLMQFQ-UHFFFAOYSA-N
• XLogP: -2.36
• TPSA: 106.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine?

The IUPAC name of dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine (CID 176962076) is dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine.

What is the SMILES notation for dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine?

The canonical SMILES for dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine is [CH2-]CC(N[C-]=O)C(O)O.[CH2-]CCCc1ccc2c(n1)NCCC2.[CH2-]CN(C)C[CH2-].[CH2-]COc1ccccc1.[Li+].[Li+].

What is the InChIKey of dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine?

The InChIKey is AMSKKUAYBLMQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2.C8H9O.C5H9NO3.C5H11N.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;1-4-6(3)5-2;;/h7-8H,1-6,9H2,(H,13,14);3-7H,1-2H2;4-5,8-9H,1-2H2,(H,6,7);1-2,4-5H2,3H3;;/q2*-1;2*-2;2*+1.

What are the key properties of dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine?

dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine has a molecular weight of 540.60 g/mol, XLogP of -2.36, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;[[(2S)-1,1-dihydroxybutan-2-yl]amino]methanone;ethoxybenzene;N-ethyl-N-methylethanamine is sourced from PubChem (CID 176962076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).