dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate

C26H45Li2N3O3 — CID 135048166

About dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate

dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate (PubChem CID 135048166) has the molecular formula C26H45Li2N3O3 and a molecular weight of 461.55 g/mol. Its IUPAC name is dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate.

Molecular Properties

• Compound Name: dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate
• PubChem CID: 135048166
• Molecular Formula: C26H45Li2N3O3
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.38
• IUPAC Name: dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate
• SMILES: C/C=C(/[O-])OC(C)(C)C.CN(C)CCOCC[N-][C@@H](CN1CCCCC1)c1ccccc1.[Li+].[Li+]
• InChI: InChI=1S/C19H32N3O.C7H14O2.2Li/c1-21(2)14-16-23-15-11-20-19(18-9-5-3-6-10-18)17-22-12-7-4-8-13-22;1-5-6(8)9-7(2,3)4;;/h3,5-6,9-10,19H,4,7-8,11-17H2,1-2H3;5,8H,1-4H3;;/q-1;;2*+1/p-1/b;6-5-;;/t19-;;;/m0.../s1
• InChIKey: OMUBYDVFOXAQCL-SXWDGSAKSA-M
• XLogP: -1.80
• TPSA: 62.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate?

The IUPAC name of dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate (CID 135048166) is dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate.

What is the SMILES notation for dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate?

The canonical SMILES for dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate is C/C=C(/[O-])OC(C)(C)C.CN(C)CCOCC[N-][C@@H](CN1CCCCC1)c1ccccc1.[Li+].[Li+].

What is the InChIKey of dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate?

The InChIKey is OMUBYDVFOXAQCL-SXWDGSAKSA-M. The full InChI is InChI=1S/C19H32N3O.C7H14O2.2Li/c1-21(2)14-16-23-15-11-20-19(18-9-5-3-6-10-18)17-22-12-7-4-8-13-22;1-5-6(8)9-7(2,3)4;;/h3,5-6,9-10,19H,4,7-8,11-17H2,1-2H3;5,8H,1-4H3;;/q-1;;2*+1/p-1/b;6-5-;;/t19-;;;/m0.../s1.

What are the key properties of dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate?

dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate has a molecular weight of 461.55 g/mol, XLogP of -1.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;2-[2-(dimethylamino)ethoxy]ethyl-[(1R)-1-phenyl-2-piperidin-1-ylethyl]azanide;(Z)-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate is sourced from PubChem (CID 135048166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).