heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate

C43H86N2O5 — CID 177094266

IUPACheptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCN(CCO)CCCNCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C43H86N2O5/c1-4-7-10-13-16-17-18-21-27-40-49-42(47)33-28-36-45(38-39-46)37-29-35-44-34-26-22-25-32-43(48)50-41(30-23-19-14-11-8-5-2)31-24-20-15-12-9-6-3/h41,44,46H,4-40H2,1-3H3
InChIKeySGRBFLZHLMCQML-UHFFFAOYSA-N
MW711.17 g/mol
LogP11.09
Rot. Bonds41

About heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate

heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate (PubChem CID 177094266) has the molecular formula C43H86N2O5 and a molecular weight of 711.17 g/mol. Its IUPAC name is heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate
PubChem CID177094266
Molecular FormulaC43H86N2O5
Molecular Weight711.17 g/mol
Exact Mass710.65
IUPAC Nameheptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCN(CCO)CCCNCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C43H86N2O5/c1-4-7-10-13-16-17-18-21-27-40-49-42(47)33-28-36-45(38-39-46)37-29-35-44-34-26-22-25-32-43(48)50-41(30-23-19-14-11-8-5-2)31-24-20-15-12-9-6-3/h41,44,46H,4-40H2,1-3H3
InChIKeySGRBFLZHLMCQML-UHFFFAOYSA-N
XLogP11.09
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.17
LogP ≤ 511.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate with MolForge

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Related Compounds

pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806
nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 167362028
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate?
The IUPAC name of heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate (CID 177094266) is heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate.
What is the SMILES notation for heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate?
The canonical SMILES for heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate is CCCCCCCCCCCOC(=O)CCCN(CCO)CCCNCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate?
The InChIKey is SGRBFLZHLMCQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86N2O5/c1-4-7-10-13-16-17-18-21-27-40-49-42(47)33-28-36-45(38-39-46)37-29-35-44-34-26-22-25-32-43(48)50-41(30-23-19-14-11-8-5-2)31-24-20-15-12-9-6-3/h41,44,46H,4-40H2,1-3H3.
What are the key properties of heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate?
heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate has a molecular weight of 711.17 g/mol, XLogP of 11.09, 41 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate is sourced from PubChem (CID 177094266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).