lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide

C53H71LiN4O5 — CID 158935111

About lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide

lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide (PubChem CID 158935111) has the molecular formula C53H71LiN4O5 and a molecular weight of 851.11 g/mol. Its IUPAC name is lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide
• PubChem CID: 158935111
• Molecular Formula: C53H71LiN4O5
• Molecular Weight: 851.11 g/mol
• Exact Mass: 850.56
• IUPAC Name: lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide
• SMILES: COC(=O)C(c1ccccc1)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1ccccc1)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.[Li+].[OH-]
• InChI: InChI=1S/C27H36N2O2.C26H34N2O2.Li.H2O/c1-31-27(30)26(23-12-5-3-6-13-23)29-19-18-21(20-29)10-4-2-7-14-24-17-16-22-11-8-9-15-25(22)28-24;29-26(30)25(22-11-4-2-5-12-22)28-18-17-20(19-28)9-3-1-6-13-23-16-15-21-10-7-8-14-24(21)27-23;;/h3,5-6,12-13,16-17,21,26H,2,4,7-11,14-15,18-20H2,1H3;2,4-5,11-12,15-16,20,25H,1,3,6-10,13-14,17-19H2,(H,29,30);;1H2/q;;+1;/p-1/t21-,26?;20-,25?;;/m11../s1
• InChIKey: JJNXVJYBGMOMGS-NECYXHLOSA-M
• XLogP: 7.34
• TPSA: 125.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.11
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide?

The IUPAC name of lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide (CID 158935111) is lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide.

What is the SMILES notation for lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide?

The canonical SMILES for lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide is COC(=O)C(c1ccccc1)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1ccccc1)N1CC[C@@H](CCCCCc2ccc3c(n2)CCCC3)C1.[Li+].[OH-].

What is the InChIKey of lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide?

The InChIKey is JJNXVJYBGMOMGS-NECYXHLOSA-M. The full InChI is InChI=1S/C27H36N2O2.C26H34N2O2.Li.H2O/c1-31-27(30)26(23-12-5-3-6-13-23)29-19-18-21(20-29)10-4-2-7-14-24-17-16-22-11-8-9-15-25(22)28-24;29-26(30)25(22-11-4-2-5-12-22)28-18-17-20(19-28)9-3-1-6-13-23-16-15-21-10-7-8-14-24(21)27-23;;/h3,5-6,12-13,16-17,21,26H,2,4,7-11,14-15,18-20H2,1H3;2,4-5,11-12,15-16,20,25H,1,3,6-10,13-14,17-19H2,(H,29,30);;1H2/q;;+1;/p-1/t21-,26?;20-,25?;;/m11../s1.

What are the key properties of lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide?

lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide has a molecular weight of 851.11 g/mol, XLogP of 7.34, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;methyl 2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetate;2-phenyl-2-[(3R)-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid;hydroxide is sourced from PubChem (CID 158935111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).