1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one

C33H67NO3 — CID 170754920

IUPAC1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one
SMILESCCCCCCCCCOCCCCCCN(CCO)CCCCCCCC(=O)CCCCCCCC
InChIInChI=1S/C33H67NO3/c1-3-5-7-9-11-17-23-31-37-32-24-18-16-22-28-34(29-30-35)27-21-15-12-14-20-26-33(36)25-19-13-10-8-6-4-2/h35H,3-32H2,1-2H3
InChIKeyWNOKARWWEOYFRO-UHFFFAOYSA-N
MW525.90 g/mol
LogP9.27
Rot. Bonds32

About 1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one

1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one (PubChem CID 170754920) has the molecular formula C33H67NO3 and a molecular weight of 525.90 g/mol. Its IUPAC name is 1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one.

Molecular Properties

Compound Name1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one
PubChem CID170754920
Molecular FormulaC33H67NO3
Molecular Weight525.90 g/mol
Exact Mass525.51
IUPAC Name1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one
SMILESCCCCCCCCCOCCCCCCN(CCO)CCCCCCCC(=O)CCCCCCCC
InChIInChI=1S/C33H67NO3/c1-3-5-7-9-11-17-23-31-37-32-24-18-16-22-28-34(29-30-35)27-21-15-12-14-20-26-33(36)25-19-13-10-8-6-4-2/h35H,3-32H2,1-2H3
InChIKeyWNOKARWWEOYFRO-UHFFFAOYSA-N
XLogP9.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.90
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-heptoxyhexyl(heptyl)amino]ethanol
CID 167511093
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
1-(3-hydroxypropoxy)pentadecan-5-one
CID 158545572
2-[2-hydroxyethyl(3-undecoxypropyl)amino]ethanol
CID 71328174
10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one
CID 170755289
1-[ethyl(2-hydroxyethyl)amino]tridecan-7-one
CID 171836778
2-[3-octadecoxypropyl(propyl)amino]ethanol
CID 157484985
2-[2-hydroxyethyl(2-octadecoxyethyl)amino]ethanol
CID 57180340
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
CID 126717421
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
2-[3-dodecoxypropyl-[2-(2-hydroxyethoxy)ethyl]amino]ethanol
CID 3020326

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one?
The IUPAC name of 1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one (CID 170754920) is 1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one.
What is the SMILES notation for 1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one?
The canonical SMILES for 1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one is CCCCCCCCCOCCCCCCN(CCO)CCCCCCCC(=O)CCCCCCCC.
What is the InChIKey of 1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one?
The InChIKey is WNOKARWWEOYFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67NO3/c1-3-5-7-9-11-17-23-31-37-32-24-18-16-22-28-34(29-30-35)27-21-15-12-14-20-26-33(36)25-19-13-10-8-6-4-2/h35H,3-32H2,1-2H3.
What are the key properties of 1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one?
1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one has a molecular weight of 525.90 g/mol, XLogP of 9.27, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one is sourced from PubChem (CID 170754920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).