nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate

C58H116N2O4 — CID 146630261

IUPACnonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC)CCN(C)C
InChIInChI=1S/C58H116N2O4/c1-7-11-15-19-21-23-25-31-39-47-55(45-37-29-17-13-9-3)63-57(61)49-41-33-27-35-43-51-60(54-53-59(5)6)52-44-36-28-34-42-50-58(62)64-56(46-38-30-18-14-10-4)48-40-32-26-24-22-20-16-12-8-2/h55-56H,7-54H2,1-6H3
InChIKeyAOEWCBNSMNEBPI-UHFFFAOYSA-N
MW905.58 g/mol
LogP17.92
Rot. Bonds53

About nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate

nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 146630261) has the molecular formula C58H116N2O4 and a molecular weight of 905.58 g/mol. Its IUPAC name is nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
PubChem CID146630261
Molecular FormulaC58H116N2O4
Molecular Weight905.58 g/mol
Exact Mass904.89
IUPAC Namenonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC)CCN(C)C
InChIInChI=1S/C58H116N2O4/c1-7-11-15-19-21-23-25-31-39-47-55(45-37-29-17-13-9-3)63-57(61)49-41-33-27-35-43-51-60(54-53-59(5)6)52-44-36-28-34-42-50-58(62)64-56(46-38-30-18-14-10-4)48-40-32-26-24-22-20-16-12-8-2/h55-56H,7-54H2,1-6H3
InChIKeyAOEWCBNSMNEBPI-UHFFFAOYSA-N
XLogP17.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.58
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
decan-5-yl 10-[(10-decan-5-yloxy-10-oxodecyl)-[2-(dimethylamino)ethyl]amino]decanoate;ethane;2-ethylhexyl 10-[2-(dimethylamino)ethyl-[10-(2-ethylhexoxy)-10-oxodecyl]amino]decanoate
CID 142372042
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
CID 142431584
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate
CID 170968505
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156

Frequently Asked Questions

What is the IUPAC name of nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate (CID 146630261) is nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCCCC(CCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC)CCN(C)C.
What is the InChIKey of nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is AOEWCBNSMNEBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H116N2O4/c1-7-11-15-19-21-23-25-31-39-47-55(45-37-29-17-13-9-3)63-57(61)49-41-33-27-35-43-51-60(54-53-59(5)6)52-44-36-28-34-42-50-58(62)64-56(46-38-30-18-14-10-4)48-40-32-26-24-22-20-16-12-8-2/h55-56H,7-54H2,1-6H3.
What are the key properties of nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate?
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 905.58 g/mol, XLogP of 17.92, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 146630261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).