2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate

C76H148N2O10 — CID 166099240

About 2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate

2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate (PubChem CID 166099240) has the molecular formula C76H148N2O10 and a molecular weight of 1250.02 g/mol. Its IUPAC name is 2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate.

Molecular Properties

• Compound Name: 2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
• PubChem CID: 166099240
• Molecular Formula: C76H148N2O10
• Molecular Weight: 1250.02 g/mol
• Exact Mass: 1249.11
• IUPAC Name: 2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
• SMILES: CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCC)OC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)CC
• InChI: InChI=1S/C76H148N2O10/c1-9-17-23-29-35-43-53-69(51-41-25-19-11-3)67-85-73(79)59-49-39-33-31-37-47-57-71(55-45-27-21-13-5)87-75(81)83-65-63-78(62-61-77(15-7)16-8)64-66-84-76(82)88-72(56-46-28-22-14-6)58-48-38-32-34-40-50-60-74(80)86-68-70(52-42-26-20-12-4)54-44-36-30-24-18-10-2/h69-72H,9-68H2,1-8H3
• InChIKey: FWLBJZZWSOIYIL-UHFFFAOYSA-N
• XLogP: 22.62
• TPSA: 130.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 69
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.02
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate?

The IUPAC name of 2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate (CID 166099240) is 2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate.

What is the SMILES notation for 2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate?

The canonical SMILES for 2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCC)OC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)CC.

What is the InChIKey of 2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate?

The InChIKey is FWLBJZZWSOIYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H148N2O10/c1-9-17-23-29-35-43-53-69(51-41-25-19-11-3)67-85-73(79)59-49-39-33-31-37-47-57-71(55-45-27-21-13-5)87-75(81)83-65-63-78(62-61-77(15-7)16-8)64-66-84-76(82)88-72(56-46-28-22-14-6)58-48-38-32-34-40-50-60-74(80)86-68-70(52-42-26-20-12-4)54-44-36-30-24-18-10-2/h69-72H,9-68H2,1-8H3.

What are the key properties of 2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate?

2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate has a molecular weight of 1250.02 g/mol, XLogP of 22.62, 69 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate is sourced from PubChem (CID 166099240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).