2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate

C46H90N2O5 — CID 176872446

IUPAC2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)CN
InChIInChI=1S/C46H90N2O5/c1-5-9-13-17-21-25-29-33-42(34-30-26-22-18-14-10-6-2)45(50)52-39-37-48(44(49)41-47)38-40-53-46(51)43(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h42-43H,5-41,47H2,1-4H3
InChIKeyWEMSAKFYDDYHKJ-UHFFFAOYSA-N
MW751.23 g/mol
LogP12.66
Rot. Bonds41

About 2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate

2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate (PubChem CID 176872446) has the molecular formula C46H90N2O5 and a molecular weight of 751.23 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate.

Molecular Properties

Compound Name2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
PubChem CID176872446
Molecular FormulaC46H90N2O5
Molecular Weight751.23 g/mol
Exact Mass750.68
IUPAC Name2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)CN
InChIInChI=1S/C46H90N2O5/c1-5-9-13-17-21-25-29-33-42(34-30-26-22-18-14-10-6-2)45(50)52-39-37-48(44(49)41-47)38-40-53-46(51)43(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h42-43H,5-41,47H2,1-4H3
InChIKeyWEMSAKFYDDYHKJ-UHFFFAOYSA-N
XLogP12.66
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.23
LogP ≤ 512.66
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-aminoacetyl)-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate
CID 176872526
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-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176872776
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?
The IUPAC name of 2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate (CID 176872446) is 2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate.
What is the SMILES notation for 2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?
The canonical SMILES for 2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate is CCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)CN.
What is the InChIKey of 2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?
The InChIKey is WEMSAKFYDDYHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90N2O5/c1-5-9-13-17-21-25-29-33-42(34-30-26-22-18-14-10-6-2)45(50)52-39-37-48(44(49)41-47)38-40-53-46(51)43(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h42-43H,5-41,47H2,1-4H3.
What are the key properties of 2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?
2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate has a molecular weight of 751.23 g/mol, XLogP of 12.66, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate is sourced from PubChem (CID 176872446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).