hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

C41H82N2O4 — CID 155278526

IUPAChexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)N(C)CCCCCC
InChIInChI=1S/C41H82N2O4/c1-5-8-11-14-18-24-31-39(30-23-17-12-9-6-2)47-41(46)33-26-20-16-22-29-36-43(37-38-44)35-28-21-15-19-25-32-40(45)42(4)34-27-13-10-7-3/h39,44H,5-38H2,1-4H3
InChIKeyZFUITLKTPBZNMO-UHFFFAOYSA-N
MW667.12 g/mol
LogP11.02
Rot. Bonds37

About hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 155278526) has the molecular formula C41H82N2O4 and a molecular weight of 667.12 g/mol. Its IUPAC name is hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Namehexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID155278526
Molecular FormulaC41H82N2O4
Molecular Weight667.12 g/mol
Exact Mass666.63
IUPAC Namehexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)N(C)CCCCCC
InChIInChI=1S/C41H82N2O4/c1-5-8-11-14-18-24-31-39(30-23-17-12-9-6-2)47-41(46)33-26-20-16-22-29-36-43(37-38-44)35-28-21-15-19-25-32-40(45)42(4)34-27-13-10-7-3/h39,44H,5-38H2,1-4H3
InChIKeyZFUITLKTPBZNMO-UHFFFAOYSA-N
XLogP11.02
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate
CID 155720144
heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate
CID 161496164
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 167695416
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
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-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718

Frequently Asked Questions

What is the IUPAC name of hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (CID 155278526) is hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is CCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)N(C)CCCCCC.
What is the InChIKey of hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is ZFUITLKTPBZNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N2O4/c1-5-8-11-14-18-24-31-39(30-23-17-12-9-6-2)47-41(46)33-26-20-16-22-29-36-43(37-38-44)35-28-21-15-19-25-32-40(45)42(4)34-27-13-10-7-3/h39,44H,5-38H2,1-4H3.
What are the key properties of hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 667.12 g/mol, XLogP of 11.02, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 155278526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).