nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C47H94N2O6S — CID 126697625

IUPACnonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNS(=O)(=O)CC
InChIInChI=1S/C47H94N2O6S/c1-5-9-12-15-18-27-34-44-54-46(50)38-30-23-19-25-32-41-49(43-35-40-48-56(52,53)8-4)42-33-26-20-24-31-39-47(51)55-45(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3/h45,48H,5-44H2,1-4H3
InChIKeyHSAWCQVBKPUKCX-UHFFFAOYSA-N
MW815.34 g/mol
LogP13.01
Rot. Bonds45

About nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 126697625) has the molecular formula C47H94N2O6S and a molecular weight of 815.34 g/mol. Its IUPAC name is nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID126697625
Molecular FormulaC47H94N2O6S
Molecular Weight815.34 g/mol
Exact Mass814.68
IUPAC Namenonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNS(=O)(=O)CC
InChIInChI=1S/C47H94N2O6S/c1-5-9-12-15-18-27-34-44-54-46(50)38-30-23-19-25-32-41-49(43-35-40-48-56(52,53)8-4)42-33-26-20-24-31-39-47(51)55-45(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3/h45,48H,5-44H2,1-4H3
InChIKeyHSAWCQVBKPUKCX-UHFFFAOYSA-N
XLogP13.01
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.34
LogP ≤ 513.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)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

nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 167389132
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
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
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 126697625) is nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNS(=O)(=O)CC.
What is the InChIKey of nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is HSAWCQVBKPUKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94N2O6S/c1-5-9-12-15-18-27-34-44-54-46(50)38-30-23-19-25-32-41-49(43-35-40-48-56(52,53)8-4)42-33-26-20-24-31-39-47(51)55-45(36-28-21-16-13-10-6-2)37-29-22-17-14-11-7-3/h45,48H,5-44H2,1-4H3.
What are the key properties of nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 815.34 g/mol, XLogP of 13.01, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 126697625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).