2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate

C43H84N2O5 — CID 176872494

IUPAC2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)N(CC)CC
InChIInChI=1S/C43H84N2O5/c1-8-14-18-22-24-28-32-39(30-26-20-16-10-3)42(47)49-36-34-45(41(46)38(7)44(12-5)13-6)35-37-50-43(48)40(31-27-21-17-11-4)33-29-25-23-19-15-9-2/h38-40H,8-37H2,1-7H3
InChIKeyGMHMDWBUBUFHNN-UHFFFAOYSA-N
MW709.15 g/mol
LogP11.31
Rot. Bonds36

About 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate

2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate (PubChem CID 176872494) has the molecular formula C43H84N2O5 and a molecular weight of 709.15 g/mol. Its IUPAC name is 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate.

Molecular Properties

Compound Name2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
PubChem CID176872494
Molecular FormulaC43H84N2O5
Molecular Weight709.15 g/mol
Exact Mass708.64
IUPAC Name2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)N(CC)CC
InChIInChI=1S/C43H84N2O5/c1-8-14-18-22-24-28-32-39(30-26-20-16-10-3)42(47)49-36-34-45(41(46)38(7)44(12-5)13-6)35-37-50-43(48)40(31-27-21-17-11-4)33-29-25-23-19-15-9-2/h38-40H,8-37H2,1-7H3
InChIKeyGMHMDWBUBUFHNN-UHFFFAOYSA-N
XLogP11.31
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.15
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176872776
2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176950544
2-[[3-(dipropylamino)-2-methylpropanoyl]-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872584
2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176872446
2-[2-aminopropanoyl-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate;methanethiol
CID 176950492
[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium
CID 176872454
2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate
CID 176950423
2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176950417
[3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium
CID 176950493
2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872667
[6-azaniumyl-1-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-1-oxohexan-2-yl]azanium
CID 176872402
2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate
CID 176872641

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?
The IUPAC name of 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate (CID 176872494) is 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate.
What is the SMILES notation for 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?
The canonical SMILES for 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)N(CC)CC.
What is the InChIKey of 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?
The InChIKey is GMHMDWBUBUFHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H84N2O5/c1-8-14-18-22-24-28-32-39(30-26-20-16-10-3)42(47)49-36-34-45(41(46)38(7)44(12-5)13-6)35-37-50-43(48)40(31-27-21-17-11-4)33-29-25-23-19-15-9-2/h38-40H,8-37H2,1-7H3.
What are the key properties of 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?
2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate has a molecular weight of 709.15 g/mol, XLogP of 11.31, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate is sourced from PubChem (CID 176872494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).