2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate

C47H94N2O7 — CID 170365652

About 2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate

2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate (PubChem CID 170365652) has the molecular formula C47H94N2O7 and a molecular weight of 799.28 g/mol. Its IUPAC name is 2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate
• PubChem CID: 170365652
• Molecular Formula: C47H94N2O7
• Molecular Weight: 799.28 g/mol
• Exact Mass: 798.71
• IUPAC Name: 2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCOCCOCCC(N)=O)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H94N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-54-43-45(44-56-47(51)49-36-40-53-42-41-52-39-35-46(48)50)55-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-44H2,1-2H3,(H2,48,50)(H,49,51)
• InChIKey: CNLPFVKXILJSCO-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 118.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.28
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate?

The IUPAC name of 2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate (CID 170365652) is 2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate.

What is the SMILES notation for 2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate?

The canonical SMILES for 2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate is CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCOCCOCCC(N)=O)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate?

The InChIKey is CNLPFVKXILJSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-54-43-45(44-56-47(51)49-36-40-53-42-41-52-39-35-46(48)50)55-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-44H2,1-2H3,(H2,48,50)(H,49,51).

What are the key properties of 2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate?

2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate has a molecular weight of 799.28 g/mol, XLogP of 12.55, 48 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dioctadecoxypropyl N-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 170365652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).