2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate

C44H84N2O5 — CID 176872641

IUPAC2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)CN1CCCC1
InChIInChI=1S/C44H84N2O5/c1-6-10-14-18-20-24-30-40(28-22-16-12-8-3)43(48)50-36-34-46(42(47)39(5)38-45-32-26-27-33-45)35-37-51-44(49)41(29-23-17-13-9-4)31-25-21-19-15-11-7-2/h39-41H,6-38H2,1-5H3
InChIKeyJIQHBGMKAFTPEA-UHFFFAOYSA-N
MW721.16 g/mol
LogP11.31
Rot. Bonds35

About 2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate

2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate (PubChem CID 176872641) has the molecular formula C44H84N2O5 and a molecular weight of 721.16 g/mol. Its IUPAC name is 2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate.

Molecular Properties

Compound Name2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate
PubChem CID176872641
Molecular FormulaC44H84N2O5
Molecular Weight721.16 g/mol
Exact Mass720.64
IUPAC Name2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)CN1CCCC1
InChIInChI=1S/C44H84N2O5/c1-6-10-14-18-20-24-30-40(28-22-16-12-8-3)43(48)50-36-34-46(42(47)39(5)38-45-32-26-27-33-45)35-37-51-44(49)41(29-23-17-13-9-4)31-25-21-19-15-11-7-2/h39-41H,6-38H2,1-5H3
InChIKeyJIQHBGMKAFTPEA-UHFFFAOYSA-N
XLogP11.31
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.16
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-(dipropylamino)-2-methylpropanoyl]-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872584
[3-[bis[2-(2-hexyldecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-ethylazanium
CID 176872454
[3-[bis[2-(2-nonylundecanoyloxy)ethyl]amino]-2-methyl-3-oxopropyl]-dipropylazanium
CID 176950493
2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872494
2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176950544
butyl 2-methyl-3-pyrrolidin-1-ylpropanoate
CID 139756168
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
2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176950417
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
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate?
The IUPAC name of 2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate (CID 176872641) is 2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate.
What is the SMILES notation for 2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate?
The canonical SMILES for 2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)CN1CCCC1.
What is the InChIKey of 2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate?
The InChIKey is JIQHBGMKAFTPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84N2O5/c1-6-10-14-18-20-24-30-40(28-22-16-12-8-3)43(48)50-36-34-46(42(47)39(5)38-45-32-26-27-33-45)35-37-51-44(49)41(29-23-17-13-9-4)31-25-21-19-15-11-7-2/h39-41H,6-38H2,1-5H3.
What are the key properties of 2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate?
2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate has a molecular weight of 721.16 g/mol, XLogP of 11.31, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hexyldecanoyloxy)ethyl-(2-methyl-3-pyrrolidin-1-ylpropanoyl)amino]ethyl 2-hexyldecanoate is sourced from PubChem (CID 176872641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).