7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate

C44H87NO5 — CID 126697497

IUPAC7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCN(CCO)CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO5/c1-4-7-10-13-16-21-28-35-43(47)49-40-31-24-17-22-29-36-45(38-39-46)37-30-23-18-25-32-41-50-44(48)42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3/h42,46H,4-41H2,1-3H3
InChIKeyBFRHBYWYJXIDAU-UHFFFAOYSA-N
MW710.18 g/mol
LogP12.53
Rot. Bonds41

About 7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate

7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate (PubChem CID 126697497) has the molecular formula C44H87NO5 and a molecular weight of 710.18 g/mol. Its IUPAC name is 7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate.

Molecular Properties

Compound Name7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
PubChem CID126697497
Molecular FormulaC44H87NO5
Molecular Weight710.18 g/mol
Exact Mass709.66
IUPAC Name7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCN(CCO)CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO5/c1-4-7-10-13-16-21-28-35-43(47)49-40-31-24-17-22-29-36-45(38-39-46)37-30-23-18-25-32-41-50-44(48)42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3/h42,46H,4-41H2,1-3H3
InChIKeyBFRHBYWYJXIDAU-UHFFFAOYSA-N
XLogP12.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.18
LogP ≤ 512.53
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

4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
CID 170022954
7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate
CID 167418919
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
CID 177064218
heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 162144335
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357

Frequently Asked Questions

What is the IUPAC name of 7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate?
The IUPAC name of 7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate (CID 126697497) is 7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate.
What is the SMILES notation for 7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate?
The canonical SMILES for 7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate is CCCCCCCCCC(=O)OCCCCCCCN(CCO)CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate?
The InChIKey is BFRHBYWYJXIDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO5/c1-4-7-10-13-16-21-28-35-43(47)49-40-31-24-17-22-29-36-45(38-39-46)37-30-23-18-25-32-41-50-44(48)42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3/h42,46H,4-41H2,1-3H3.
What are the key properties of 7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate?
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate has a molecular weight of 710.18 g/mol, XLogP of 12.53, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate is sourced from PubChem (CID 126697497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).