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

C41H80N2O5 — CID 176950544

IUPAC2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)NCC
InChIInChI=1S/C41H80N2O5/c1-7-12-16-20-22-26-30-37(28-24-18-14-9-3)40(45)47-34-32-43(39(44)36(6)42-11-5)33-35-48-41(46)38(29-25-19-15-10-4)31-27-23-21-17-13-8-2/h36-38,42H,7-35H2,1-6H3
InChIKeyMIFCUXDJULYJJP-UHFFFAOYSA-N
MW681.10 g/mol
LogP10.57
Rot. Bonds35

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

2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate (PubChem CID 176950544) has the molecular formula C41H80N2O5 and a molecular weight of 681.10 g/mol. Its IUPAC name is 2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate.

Molecular Properties

Compound Name2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
PubChem CID176950544
Molecular FormulaC41H80N2O5
Molecular Weight681.10 g/mol
Exact Mass680.61
IUPAC Name2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)NCC
InChIInChI=1S/C41H80N2O5/c1-7-12-16-20-22-26-30-37(28-24-18-14-9-3)40(45)47-34-32-43(39(44)36(6)42-11-5)33-35-48-41(46)38(29-25-19-15-10-4)31-27-23-21-17-13-8-2/h36-38,42H,7-35H2,1-6H3
InChIKeyMIFCUXDJULYJJP-UHFFFAOYSA-N
XLogP10.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872494
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-[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
2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate
CID 176950423
tridecyl 2-hexadecylicosanoate
CID 159510432

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?
The IUPAC name of 2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate (CID 176950544) is 2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate.
What is the SMILES notation for 2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?
The canonical SMILES for 2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)NCC.
What is the InChIKey of 2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?
The InChIKey is MIFCUXDJULYJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80N2O5/c1-7-12-16-20-22-26-30-37(28-24-18-14-9-3)40(45)47-34-32-43(39(44)36(6)42-11-5)33-35-48-41(46)38(29-25-19-15-10-4)31-27-23-21-17-13-8-2/h36-38,42H,7-35H2,1-6H3.
What are the key properties of 2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?
2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate has a molecular weight of 681.10 g/mol, XLogP of 10.57, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate is sourced from PubChem (CID 176950544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).