heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate

C45H89NO4S — CID 176602797

IUPACheptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate
SMILESCCCCCCCCCCCSC(=O)CCCCCN(CCO)CCCCCCC(C)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H89NO4S/c1-5-8-11-14-17-18-19-24-32-41-51-44(48)36-29-25-31-38-46(39-40-47)37-30-23-22-26-33-42(4)45(49)50-43(34-27-20-15-12-9-6-2)35-28-21-16-13-10-7-3/h42-43,47H,5-41H2,1-4H3
InChIKeyFOYDIWFEWZYZOL-UHFFFAOYSA-N
MW740.28 g/mol
LogP13.63
Rot. Bonds41

About heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate

heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate (PubChem CID 176602797) has the molecular formula C45H89NO4S and a molecular weight of 740.28 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate
PubChem CID176602797
Molecular FormulaC45H89NO4S
Molecular Weight740.28 g/mol
Exact Mass739.65
IUPAC Nameheptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate
SMILESCCCCCCCCCCCSC(=O)CCCCCN(CCO)CCCCCCC(C)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H89NO4S/c1-5-8-11-14-17-18-19-24-32-41-51-44(48)36-29-25-31-38-46(39-40-47)37-30-23-22-26-33-42(4)45(49)50-43(34-27-20-15-12-9-6-2)35-28-21-16-13-10-7-3/h42-43,47H,5-41H2,1-4H3
InChIKeyFOYDIWFEWZYZOL-UHFFFAOYSA-N
XLogP13.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.28
LogP ≤ 513.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate with MolForge

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Related Compounds

tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 171608260
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 155275722
heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
CID 155782414

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate?
The IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate (CID 176602797) is heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate is CCCCCCCCCCCSC(=O)CCCCCN(CCO)CCCCCCC(C)C(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate?
The InChIKey is FOYDIWFEWZYZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO4S/c1-5-8-11-14-17-18-19-24-32-41-51-44(48)36-29-25-31-38-46(39-40-47)37-30-23-22-26-33-42(4)45(49)50-43(34-27-20-15-12-9-6-2)35-28-21-16-13-10-7-3/h42-43,47H,5-41H2,1-4H3.
What are the key properties of heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate?
heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate has a molecular weight of 740.28 g/mol, XLogP of 13.63, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate is sourced from PubChem (CID 176602797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).