heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate

C47H95NO3 — CID 155782414

IUPACheptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(C)CCCC(C)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C47H95NO3/c1-6-9-12-15-19-25-33-44(4)35-32-36-45(5)34-26-24-31-41-48(42-43-49)40-30-23-18-22-29-39-47(50)51-46(37-27-20-16-13-10-7-2)38-28-21-17-14-11-8-3/h44-46,49H,6-43H2,1-5H3
InChIKeyKBZSWYUQDOXLCO-UHFFFAOYSA-N
MW722.28 g/mol
LogP14.79
Rot. Bonds42

About heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate

heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate (PubChem CID 155782414) has the molecular formula C47H95NO3 and a molecular weight of 722.28 g/mol. Its IUPAC name is heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
PubChem CID155782414
Molecular FormulaC47H95NO3
Molecular Weight722.28 g/mol
Exact Mass721.73
IUPAC Nameheptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(C)CCCC(C)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C47H95NO3/c1-6-9-12-15-19-25-33-44(4)35-32-36-45(5)34-26-24-31-41-48(42-43-49)40-30-23-18-22-29-39-47(50)51-46(37-27-20-16-13-10-7-2)38-28-21-17-14-11-8-3/h44-46,49H,6-43H2,1-5H3
InChIKeyKBZSWYUQDOXLCO-UHFFFAOYSA-N
XLogP14.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.28
LogP ≤ 514.79
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

hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
[7-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methylheptyl] decanoate
CID 176602517
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 155275722
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate (CID 155782414) is heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate is CCCCCCCCC(C)CCCC(C)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate?
The InChIKey is KBZSWYUQDOXLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H95NO3/c1-6-9-12-15-19-25-33-44(4)35-32-36-45(5)34-26-24-31-41-48(42-43-49)40-30-23-18-22-29-39-47(50)51-46(37-27-20-16-13-10-7-2)38-28-21-17-14-11-8-3/h44-46,49H,6-43H2,1-5H3.
What are the key properties of heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate?
heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate has a molecular weight of 722.28 g/mol, XLogP of 14.79, 42 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 155782414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).