nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate

C47H92N2O6S — CID 167389132

IUPACnonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)CCCNS(=O)(=O)C1CC1
InChIInChI=1S/C47H92N2O6S/c1-4-7-10-13-15-24-31-43-54-46(50)35-27-20-16-22-29-40-49(42-32-39-48-56(52,53)45-37-38-45)41-30-23-17-21-28-36-47(51)55-44(33-25-18-12-9-6-3)34-26-19-14-11-8-5-2/h44-45,48H,4-43H2,1-3H3
InChIKeyYPVJFOFADYZSKK-UHFFFAOYSA-N
MW813.33 g/mol
LogP12.76
Rot. Bonds44

About nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate

nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 167389132) has the molecular formula C47H92N2O6S and a molecular weight of 813.33 g/mol. Its IUPAC name is nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
PubChem CID167389132
Molecular FormulaC47H92N2O6S
Molecular Weight813.33 g/mol
Exact Mass812.67
IUPAC Namenonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)CCCNS(=O)(=O)C1CC1
InChIInChI=1S/C47H92N2O6S/c1-4-7-10-13-15-24-31-43-54-46(50)35-27-20-16-22-29-40-49(42-32-39-48-56(52,53)45-37-38-45)41-30-23-17-21-28-36-47(51)55-44(33-25-18-12-9-6-3)34-26-19-14-11-8-5-2/h44-45,48H,4-43H2,1-3H3
InChIKeyYPVJFOFADYZSKK-UHFFFAOYSA-N
XLogP12.76
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.33
LogP ≤ 512.76
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-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate with MolForge

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Related Compounds

nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 126697625
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
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
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
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
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-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate (CID 167389132) is nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)CCCNS(=O)(=O)C1CC1.
What is the InChIKey of nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is YPVJFOFADYZSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92N2O6S/c1-4-7-10-13-15-24-31-43-54-46(50)35-27-20-16-22-29-40-49(42-32-39-48-56(52,53)45-37-38-45)41-30-23-17-21-28-36-47(51)55-44(33-25-18-12-9-6-3)34-26-19-14-11-8-5-2/h44-45,48H,4-43H2,1-3H3.
What are the key properties of nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?
nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 813.33 g/mol, XLogP of 12.76, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-(cyclopropylsulfonylamino)propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 167389132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).