nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate

C46H91NO7 — CID 164552688

IUPACnonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C46H91NO7/c1-4-7-10-13-16-23-28-40-51-44(49)33-25-18-17-19-26-36-47(38-32-39-48)37-27-20-24-29-41-52-45(50)34-35-46(53-42-30-21-14-11-8-5-2)54-43-31-22-15-12-9-6-3/h46,48H,4-43H2,1-3H3
InChIKeyRYKILYWGQDWYJI-UHFFFAOYSA-N
MW770.23 g/mol
LogP12.27
Rot. Bonds45

About nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate

nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate (PubChem CID 164552688) has the molecular formula C46H91NO7 and a molecular weight of 770.23 g/mol. Its IUPAC name is nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
PubChem CID164552688
Molecular FormulaC46H91NO7
Molecular Weight770.23 g/mol
Exact Mass769.68
IUPAC Namenonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C46H91NO7/c1-4-7-10-13-16-23-28-40-51-44(49)33-25-18-17-19-26-36-47(38-32-39-48)37-27-20-24-29-41-52-45(50)34-35-46(53-42-30-21-14-11-8-5-2)54-43-31-22-15-12-9-6-3/h46,48H,4-43H2,1-3H3
InChIKeyRYKILYWGQDWYJI-UHFFFAOYSA-N
XLogP12.27
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.23
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
CID 164552687
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
CID 168955504
8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate
CID 178033106
[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate
CID 164552330
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate
CID 174157288
nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 146464257
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate?
The IUPAC name of nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate (CID 164552688) is nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate?
The canonical SMILES for nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate?
The InChIKey is RYKILYWGQDWYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO7/c1-4-7-10-13-16-23-28-40-51-44(49)33-25-18-17-19-26-36-47(38-32-39-48)37-27-20-24-29-41-52-45(50)34-35-46(53-42-30-21-14-11-8-5-2)54-43-31-22-15-12-9-6-3/h46,48H,4-43H2,1-3H3.
What are the key properties of nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate?
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate has a molecular weight of 770.23 g/mol, XLogP of 12.27, 45 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate is sourced from PubChem (CID 164552688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).