3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid

C29H39N2O9+ — CID 89477718

About 3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid

3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid (PubChem CID 89477718) has the molecular formula C29H39N2O9+ and a molecular weight of 559.64 g/mol. Its IUPAC name is 3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid
• PubChem CID: 89477718
• Molecular Formula: C29H39N2O9+
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.27
• IUPAC Name: 3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid
• SMILES: C[N+]1(OC(=O)C(O)(CC(=O)O)CC(=O)O)CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1
• InChI: InChI=1S/C29H38N2O9/c1-31(40-27(37)29(38,16-25(33)34)17-26(35)36)8-6-30(7-9-31)24(32)18-39-23-4-2-22(3-5-23)28-13-19-10-20(14-28)12-21(11-19)15-28/h2-5,19-21,38H,6-18H2,1H3,(H-,33,34,35,36)/p+1
• InChIKey: HEBPBJWEGUTNJP-UHFFFAOYSA-O
• XLogP: 1.96
• TPSA: 150.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid?

The IUPAC name of 3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid (CID 89477718) is 3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid.

What is the SMILES notation for 3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid?

The canonical SMILES for 3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid is C[N+]1(OC(=O)C(O)(CC(=O)O)CC(=O)O)CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1.

What is the InChIKey of 3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid?

The InChIKey is HEBPBJWEGUTNJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H38N2O9/c1-31(40-27(37)29(38,16-25(33)34)17-26(35)36)8-6-30(7-9-31)24(32)18-39-23-4-2-22(3-5-23)28-13-19-10-20(14-28)12-21(11-19)15-28/h2-5,19-21,38H,6-18H2,1H3,(H-,33,34,35,36)/p+1.

What are the key properties of 3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid?

3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid has a molecular weight of 559.64 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid is sourced from PubChem (CID 89477718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).