2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate

C56H108N2O7 — CID 153372673

About 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate

2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate (PubChem CID 153372673) has the molecular formula C56H108N2O7 and a molecular weight of 921.49 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate
• PubChem CID: 153372673
• Molecular Formula: C56H108N2O7
• Molecular Weight: 921.49 g/mol
• Exact Mass: 920.82
• IUPAC Name: 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)CC
• InChI: InChI=1S/C56H108N2O7/c1-7-13-17-21-23-24-25-26-27-28-29-30-31-33-37-43-54(59)62-49-47-58(46-45-57(11-5)12-6)48-50-63-56(61)65-53(41-36-20-16-10-4)42-38-44-55(60)64-51-52(39-34-19-15-9-3)40-35-32-22-18-14-8-2/h26-27,52-53H,7-25,28-51H2,1-6H3/b27-26-
• InChIKey: KEMLPFWGOZLTMH-RQZHXJHFSA-N
• XLogP: 15.75
• TPSA: 94.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.49
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate?

The IUPAC name of 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate (CID 153372673) is 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate.

What is the SMILES notation for 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate?

The canonical SMILES for 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)CC.

What is the InChIKey of 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate?

The InChIKey is KEMLPFWGOZLTMH-RQZHXJHFSA-N. The full InChI is InChI=1S/C56H108N2O7/c1-7-13-17-21-23-24-25-26-27-28-29-30-31-33-37-43-54(59)62-49-47-58(46-45-57(11-5)12-6)48-50-63-56(61)65-53(41-36-20-16-10-4)42-38-44-55(60)64-51-52(39-34-19-15-9-3)40-35-32-22-18-14-8-2/h26-27,52-53H,7-25,28-51H2,1-6H3/b27-26-.

What are the key properties of 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate?

2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate has a molecular weight of 921.49 g/mol, XLogP of 15.75, 50 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 153372673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).