2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate

C53H104N2O5 — CID 176872776

IUPAC2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)CC(C)N(CC)CCC
InChIInChI=1S/C53H104N2O5/c1-8-14-18-22-26-30-34-38-49(39-35-31-27-23-19-15-9-2)52(57)59-45-43-55(51(56)47-48(7)54(13-6)42-12-5)44-46-60-53(58)50(40-36-32-28-24-20-16-10-3)41-37-33-29-25-21-17-11-4/h48-50H,8-47H2,1-7H3
InChIKeyZOUDUPSPNICTBN-UHFFFAOYSA-N
MW849.42 g/mol
LogP15.21
Rot. Bonds46

About 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate

2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate (PubChem CID 176872776) has the molecular formula C53H104N2O5 and a molecular weight of 849.42 g/mol. Its IUPAC name is 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate.

Molecular Properties

Compound Name2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
PubChem CID176872776
Molecular FormulaC53H104N2O5
Molecular Weight849.42 g/mol
Exact Mass848.79
IUPAC Name2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)CC(C)N(CC)CCC
InChIInChI=1S/C53H104N2O5/c1-8-14-18-22-26-30-34-38-49(39-35-31-27-23-19-15-9-2)52(57)59-45-43-55(51(56)47-48(7)54(13-6)42-12-5)44-46-60-53(58)50(40-36-32-28-24-20-16-10-3)41-37-33-29-25-21-17-11-4/h48-50H,8-47H2,1-7H3
InChIKeyZOUDUPSPNICTBN-UHFFFAOYSA-N
XLogP15.21
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.42
LogP ≤ 515.21
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-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176872446
2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872494
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
2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate
CID 176950423
2-[(2-aminoacetyl)-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate
CID 176872526
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
2-[2-(ethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176950544
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432

Frequently Asked Questions

What is the IUPAC name of 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?
The IUPAC name of 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate (CID 176872776) is 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate.
What is the SMILES notation for 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?
The canonical SMILES for 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate is CCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)CC(C)N(CC)CCC.
What is the InChIKey of 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?
The InChIKey is ZOUDUPSPNICTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H104N2O5/c1-8-14-18-22-26-30-34-38-49(39-35-31-27-23-19-15-9-2)52(57)59-45-43-55(51(56)47-48(7)54(13-6)42-12-5)44-46-60-53(58)50(40-36-32-28-24-20-16-10-3)41-37-33-29-25-21-17-11-4/h48-50H,8-47H2,1-7H3.
What are the key properties of 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?
2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate has a molecular weight of 849.42 g/mol, XLogP of 15.21, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate is sourced from PubChem (CID 176872776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).