3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid

C49H85NO10 — CID 175586145

About 3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid

3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid (PubChem CID 175586145) has the molecular formula C49H85NO10 and a molecular weight of 848.22 g/mol. Its IUPAC name is 3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid
• PubChem CID: 175586145
• Molecular Formula: C49H85NO10
• Molecular Weight: 848.22 g/mol
• Exact Mass: 847.62
• IUPAC Name: 3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid
• SMILES: CCCCCCCC(=O)OCC(CCOc1cc(CN(C)C)cc(OCCC(CC(CCCCCC)C(=O)O)C(CCCCCC)C(=O)O)c1)OC(=O)CCCCCCC
• InChI: InChI=1S/C49H85NO10/c1-7-11-15-19-23-27-46(51)59-38-42(60-47(52)28-24-20-16-12-8-2)30-32-58-44-34-39(37-50(5)6)33-43(36-44)57-31-29-40(45(49(55)56)26-22-18-14-10-4)35-41(48(53)54)25-21-17-13-9-3/h33-34,36,40-42,45H,7-32,35,37-38H2,1-6H3,(H,53,54)(H,55,56)
• InChIKey: BPNWTWPCPXNOKL-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.22
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid?

The IUPAC name of 3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid (CID 175586145) is 3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid.

What is the SMILES notation for 3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid?

The canonical SMILES for 3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid is CCCCCCCC(=O)OCC(CCOc1cc(CN(C)C)cc(OCCC(CC(CCCCCC)C(=O)O)C(CCCCCC)C(=O)O)c1)OC(=O)CCCCCCC.

What is the InChIKey of 3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid?

The InChIKey is BPNWTWPCPXNOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H85NO10/c1-7-11-15-19-23-27-46(51)59-38-42(60-47(52)28-24-20-16-12-8-2)30-32-58-44-34-39(37-50(5)6)33-43(36-44)57-31-29-40(45(49(55)56)26-22-18-14-10-4)35-41(48(53)54)25-21-17-13-9-3/h33-34,36,40-42,45H,7-32,35,37-38H2,1-6H3,(H,53,54)(H,55,56).

What are the key properties of 3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid?

3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid has a molecular weight of 848.22 g/mol, XLogP of 11.81, 40 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[(dimethylamino)methyl]-5-[3,4-di(octanoyloxy)butoxy]phenoxy]ethyl]-2,5-dihexylhexanedioic acid is sourced from PubChem (CID 175586145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).