3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate

C49H95NO5 — CID 165393620

About 3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate

3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate (PubChem CID 165393620) has the molecular formula C49H95NO5 and a molecular weight of 778.30 g/mol. Its IUPAC name is 3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate.

Molecular Properties

• Compound Name: 3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate
• PubChem CID: 165393620
• Molecular Formula: C49H95NO5
• Molecular Weight: 778.30 g/mol
• Exact Mass: 777.72
• IUPAC Name: 3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)OCCCN(CCCOC1CC1CCCCCCCCCCCCCCCCC)CCC(=O)OC
• InChI: InChI=1S/C49H95NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-49(52)55-44-36-41-50(42-39-48(51)53-3)40-35-43-54-47-45-46(47)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h46-47H,4-45H2,1-3H3
• InChIKey: RRYNBVBJKMGSGH-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.30
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate?

The IUPAC name of 3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate (CID 165393620) is 3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate.

What is the SMILES notation for 3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate?

The canonical SMILES for 3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OCCCN(CCCOC1CC1CCCCCCCCCCCCCCCCC)CCC(=O)OC.

What is the InChIKey of 3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate?

The InChIKey is RRYNBVBJKMGSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-49(52)55-44-36-41-50(42-39-48(51)53-3)40-35-43-54-47-45-46(47)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h46-47H,4-45H2,1-3H3.

What are the key properties of 3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate?

3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate has a molecular weight of 778.30 g/mol, XLogP of 14.49, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate is sourced from PubChem (CID 165393620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).