nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate

C48H94N2O5 — CID 162259927

IUPACnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=O)NC
InChIInChI=1S/C48H94N2O5/c1-5-8-11-14-17-26-35-44-54-47(52)39-29-22-18-24-32-41-50(43-34-31-38-46(51)49-4)42-33-25-19-23-30-40-48(53)55-45(36-27-20-15-12-9-6-2)37-28-21-16-13-10-7-3/h45H,5-44H2,1-4H3,(H,49,51)
InChIKeyGYVWMHFOTRALED-UHFFFAOYSA-N
MW779.29 g/mol
LogP13.59
Rot. Bonds44

About nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate

nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate (PubChem CID 162259927) has the molecular formula C48H94N2O5 and a molecular weight of 779.29 g/mol. Its IUPAC name is nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
PubChem CID162259927
Molecular FormulaC48H94N2O5
Molecular Weight779.29 g/mol
Exact Mass778.72
IUPAC Namenonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=O)NC
InChIInChI=1S/C48H94N2O5/c1-5-8-11-14-17-26-35-44-54-47(52)39-29-22-18-24-32-41-50(43-34-31-38-46(51)49-4)42-33-25-19-23-30-40-48(53)55-45(36-27-20-15-12-9-6-2)37-28-21-16-13-10-7-3/h45H,5-44H2,1-4H3,(H,49,51)
InChIKeyGYVWMHFOTRALED-UHFFFAOYSA-N
XLogP13.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.29
LogP ≤ 513.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate with MolForge

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Related Compounds

nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate
CID 166798426
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
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

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate?
The IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate (CID 162259927) is nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate.
What is the SMILES notation for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate?
The canonical SMILES for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(=O)NC.
What is the InChIKey of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate?
The InChIKey is GYVWMHFOTRALED-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94N2O5/c1-5-8-11-14-17-26-35-44-54-47(52)39-29-22-18-24-32-41-50(43-34-31-38-46(51)49-4)42-33-25-19-23-30-40-48(53)55-45(36-27-20-15-12-9-6-2)37-28-21-16-13-10-7-3/h45H,5-44H2,1-4H3,(H,49,51).
What are the key properties of nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate?
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate has a molecular weight of 779.29 g/mol, XLogP of 13.59, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate is sourced from PubChem (CID 162259927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).