7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane

C46H93NO5 — CID 160842819

IUPAC7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane
SMILESC.CCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCN(CCO)C(C)CCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C45H89NO5.CH4/c1-5-8-11-14-21-27-34-43(35-28-22-15-12-9-6-2)45(49)51-41-32-25-18-23-30-37-46(38-39-47)42(4)33-26-20-16-17-24-31-40-50-44(48)36-29-19-13-10-7-3;/h42-43,47H,5-41H2,1-4H3;1H4
InChIKeySIGFZWMSSYWPCZ-UHFFFAOYSA-N
MW740.25 g/mol
LogP13.55
Rot. Bonds41

About 7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane

7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane (PubChem CID 160842819) has the molecular formula C46H93NO5 and a molecular weight of 740.25 g/mol. Its IUPAC name is 7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane.

Molecular Properties

Compound Name7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane
PubChem CID160842819
Molecular FormulaC46H93NO5
Molecular Weight740.25 g/mol
Exact Mass739.71
IUPAC Name7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane
SMILESC.CCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCN(CCO)C(C)CCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C45H89NO5.CH4/c1-5-8-11-14-21-27-34-43(35-28-22-15-12-9-6-2)45(49)51-41-32-25-18-23-30-37-46(38-39-47)42(4)33-26-20-16-17-24-31-40-50-44(48)36-29-19-13-10-7-3;/h42-43,47H,5-41H2,1-4H3;1H4
InChIKeySIGFZWMSSYWPCZ-UHFFFAOYSA-N
XLogP13.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.25
LogP ≤ 513.55
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

hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate
CID 146387444
heptadecan-9-yl 8-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]octanoate;7-[2-hydroxyethyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methyloctanoate
CID 160734945
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
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
diheptyl 2-octylhexanedioate
CID 138677081
dibutyl 2-octyldecanedioate
CID 126512555
diheptyl 2-nonylhexanedioate
CID 175119846
7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate
CID 167418919
6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
CID 170022954
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
CID 177064218

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane?
The IUPAC name of 7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane (CID 160842819) is 7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane.
What is the SMILES notation for 7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane?
The canonical SMILES for 7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane is C.CCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCN(CCO)C(C)CCCCCCCCOC(=O)CCCCCCC.
What is the InChIKey of 7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane?
The InChIKey is SIGFZWMSSYWPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO5.CH4/c1-5-8-11-14-21-27-34-43(35-28-22-15-12-9-6-2)45(49)51-41-32-25-18-23-30-37-46(38-39-47)42(4)33-26-20-16-17-24-31-40-50-44(48)36-29-19-13-10-7-3;/h42-43,47H,5-41H2,1-4H3;1H4.
What are the key properties of 7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane?
7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane has a molecular weight of 740.25 g/mol, XLogP of 13.55, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane is sourced from PubChem (CID 160842819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).