2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate

C44H88N2O6 — CID 164717377

IUPAC2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCC)OC(=O)OCCN(CCO)CCCN(CC)CC
InChIInChI=1S/C44H88N2O6/c1-6-11-14-17-20-24-30-41(29-23-15-12-7-2)40-51-43(48)33-27-22-19-18-21-26-32-42(31-25-16-13-8-3)52-44(49)50-39-37-46(36-38-47)35-28-34-45(9-4)10-5/h41-42,47H,6-40H2,1-5H3
InChIKeyLCBCSQWYQHDBRM-UHFFFAOYSA-N
MW741.20 g/mol
LogP11.51
Rot. Bonds40

About 2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate

2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate (PubChem CID 164717377) has the molecular formula C44H88N2O6 and a molecular weight of 741.20 g/mol. Its IUPAC name is 2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate.

Molecular Properties

Compound Name2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
PubChem CID164717377
Molecular FormulaC44H88N2O6
Molecular Weight741.20 g/mol
Exact Mass740.66
IUPAC Name2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCC)OC(=O)OCCN(CCO)CCCN(CC)CC
InChIInChI=1S/C44H88N2O6/c1-6-11-14-17-20-24-30-41(29-23-15-12-7-2)40-51-43(48)33-27-22-19-18-21-26-32-42(31-25-16-13-8-3)52-44(49)50-39-37-46(36-38-47)35-28-34-45(9-4)10-5/h41-42,47H,6-40H2,1-5H3
InChIKeyLCBCSQWYQHDBRM-UHFFFAOYSA-N
XLogP11.51
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.20
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-pentylheptyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420927
2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420928
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240
2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid
CID 162111681
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
CID 153372689
2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid
CID 165018686
2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 162093456
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-propylamino]ethoxycarbonyloxy]hexadecanoate;nonan-2-one
CID 161337439
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate
CID 153372673
2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate
CID 177165232
2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate
CID 164717373
10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]pentadecanoic acid
CID 174191624

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate?
The IUPAC name of 2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate (CID 164717377) is 2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate.
What is the SMILES notation for 2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate?
The canonical SMILES for 2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCC)OC(=O)OCCN(CCO)CCCN(CC)CC.
What is the InChIKey of 2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate?
The InChIKey is LCBCSQWYQHDBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O6/c1-6-11-14-17-20-24-30-41(29-23-15-12-7-2)40-51-43(48)33-27-22-19-18-21-26-32-42(31-25-16-13-8-3)52-44(49)50-39-37-46(36-38-47)35-28-34-45(9-4)10-5/h41-42,47H,6-40H2,1-5H3.
What are the key properties of 2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate?
2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate has a molecular weight of 741.20 g/mol, XLogP of 11.51, 40 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate is sourced from PubChem (CID 164717377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).