2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate

C46H90N2O4 — CID 87497893

About 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate

2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate (PubChem CID 87497893) has the molecular formula C46H90N2O4 and a molecular weight of 735.24 g/mol. Its IUPAC name is 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate
• PubChem CID: 87497893
• Molecular Formula: C46H90N2O4
• Molecular Weight: 735.24 g/mol
• Exact Mass: 734.69
• IUPAC Name: 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(COC(=O)NCCN(CC)CC)OCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C46H90N2O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-50-43-45(44-52-46(49)47-39-40-48(7-3)8-4)51-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,45H,5-20,25-44H2,1-4H3,(H,47,49)/b23-21-,24-22-
• InChIKey: ZFTLJYMSWDCTTJ-SXAUZNKPSA-N
• XLogP: 13.53
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 42
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.24
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate?

The IUPAC name of 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate (CID 87497893) is 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate.

What is the SMILES notation for 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate?

The canonical SMILES for 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate is CCCCCCCC/C=C\CCCCCCCCOCC(COC(=O)NCCN(CC)CC)OCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate?

The InChIKey is ZFTLJYMSWDCTTJ-SXAUZNKPSA-N. The full InChI is InChI=1S/C46H90N2O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-50-43-45(44-52-46(49)47-39-40-48(7-3)8-4)51-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,45H,5-20,25-44H2,1-4H3,(H,47,49)/b23-21-,24-22-.

What are the key properties of 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate?

2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate has a molecular weight of 735.24 g/mol, XLogP of 13.53, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[(Z)-octadec-9-enoxy]propyl N-[2-(diethylamino)ethyl]carbamate is sourced from PubChem (CID 87497893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).