7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate

C40H79NO5 — CID 167418919

IUPAC7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate
SMILESCCCCCCCCC(CCCCCCC)C(=O)OCCCCCCCN(CCO)CCCCCCC(C)OC(=O)CCCCC
InChIInChI=1S/C40H79NO5/c1-5-8-11-13-16-24-30-38(29-23-15-12-9-6-2)40(44)45-36-27-20-14-18-25-32-41(34-35-42)33-26-19-17-22-28-37(4)46-39(43)31-21-10-7-3/h37-38,42H,5-36H2,1-4H3
InChIKeyQICQHJUTQVMVBP-UHFFFAOYSA-N
MW654.07 g/mol
LogP10.96
Rot. Bonds36

About 7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate

7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate (PubChem CID 167418919) has the molecular formula C40H79NO5 and a molecular weight of 654.07 g/mol. Its IUPAC name is 7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate.

Molecular Properties

Compound Name7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate
PubChem CID167418919
Molecular FormulaC40H79NO5
Molecular Weight654.07 g/mol
Exact Mass653.60
IUPAC Name7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate
SMILESCCCCCCCCC(CCCCCCC)C(=O)OCCCCCCCN(CCO)CCCCCCC(C)OC(=O)CCCCC
InChIInChI=1S/C40H79NO5/c1-5-8-11-13-16-24-30-38(29-23-15-12-9-6-2)40(44)45-36-27-20-14-18-25-32-41(34-35-42)33-26-19-17-22-28-37(4)46-39(43)31-21-10-7-3/h37-38,42H,5-36H2,1-4H3
InChIKeyQICQHJUTQVMVBP-UHFFFAOYSA-N
XLogP10.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.07
LogP ≤ 510.96
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
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate
CID 167147603
decan-2-yl 8-[7-dioctoxyphosphoryloxyheptyl(2-hydroxyethyl)amino]octanoate;decan-2-yl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate;7-[(8-decan-2-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]heptyl 2-octyldecanoate;9-[9-(2-hexyldecanoyloxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-hexyldecanoate;9-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonyl 2-hexyldecanoate;nonyl 8-[7-dioctoxyphosphoryloxyheptyl(2-hydroxyethyl)amino]octanoate;undecyl 6-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]hexanoate
CID 159945272
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
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-[(8-decan-2-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;nonyl 8-[(8-dodecan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoate
CID 157235782
decan-2-yl 8-[7-dioctoxyphosphoryloxyheptyl(2-hydroxyethyl)amino]octanoate;9-[(8-decan-2-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]nonyl 2-octyldecanoate;9-[9-(2-hexyldecanoyloxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-hexyldecanoate;9-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonyl 2-hexyloctanoate;nonyl 8-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]octanoate
CID 158159750
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 155275722
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

Frequently Asked Questions

What is the IUPAC name of 7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate?
The IUPAC name of 7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate (CID 167418919) is 7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate.
What is the SMILES notation for 7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate?
The canonical SMILES for 7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate is CCCCCCCCC(CCCCCCC)C(=O)OCCCCCCCN(CCO)CCCCCCC(C)OC(=O)CCCCC.
What is the InChIKey of 7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate?
The InChIKey is QICQHJUTQVMVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO5/c1-5-8-11-13-16-24-30-38(29-23-15-12-9-6-2)40(44)45-36-27-20-14-18-25-32-41(34-35-42)33-26-19-17-22-28-37(4)46-39(43)31-21-10-7-3/h37-38,42H,5-36H2,1-4H3.
What are the key properties of 7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate?
7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate has a molecular weight of 654.07 g/mol, XLogP of 10.96, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate is sourced from PubChem (CID 167418919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).