2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid

C64H128N4O3 — CID 175887045

About 2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid

2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid (PubChem CID 175887045) has the molecular formula C64H128N4O3 and a molecular weight of 1001.75 g/mol. Its IUPAC name is 2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid.

Molecular Properties

• Compound Name: 2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid
• PubChem CID: 175887045
• Molecular Formula: C64H128N4O3
• Molecular Weight: 1001.75 g/mol
• Exact Mass: 1001.00
• IUPAC Name: 2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid
• SMILES: CCCCCCCCCCCCCCN(CCC1CCCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)C1)C(CCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C64H128N4O3/c1-6-11-16-21-26-28-29-30-31-36-41-46-54-67(62(64(70)71)49-42-37-32-27-22-17-12-7-2)56-50-61-48-47-55-68(59-61)63(69)60-66(53-45-40-35-25-20-15-10-5)58-57-65(51-43-38-33-23-18-13-8-3)52-44-39-34-24-19-14-9-4/h61-62H,6-60H2,1-5H3,(H,70,71)
• InChIKey: MVCRUOVVCOOCOC-UHFFFAOYSA-N
• XLogP: 18.46
• TPSA: 67.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 56
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.75
LogP ≤ 5	18.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid?

The IUPAC name of 2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid (CID 175887045) is 2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid.

What is the SMILES notation for 2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid?

The canonical SMILES for 2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid is CCCCCCCCCCCCCCN(CCC1CCCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)C1)C(CCCCCCCCCC)C(=O)O.

What is the InChIKey of 2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid?

The InChIKey is MVCRUOVVCOOCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H128N4O3/c1-6-11-16-21-26-28-29-30-31-36-41-46-54-67(62(64(70)71)49-42-37-32-27-22-17-12-7-2)56-50-61-48-47-55-68(59-61)63(69)60-66(53-45-40-35-25-20-15-10-5)58-57-65(51-43-38-33-23-18-13-8-3)52-44-39-34-24-19-14-9-4/h61-62H,6-60H2,1-5H3,(H,70,71).

What are the key properties of 2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid?

2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid has a molecular weight of 1001.75 g/mol, XLogP of 18.46, 56 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-tetradecylamino]dodecanoic acid is sourced from PubChem (CID 175887045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).