12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate

C49H97NO5 — CID 177064219

IUPAC12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCCCCN(CCCO)CCCCCCCCCCCCOC(=O)CCCCC
InChIInChI=1S/C49H97NO5/c1-4-7-10-12-25-32-39-47(38-31-11-8-5-2)49(53)55-46-36-29-24-20-16-14-18-22-27-34-42-50(43-37-44-51)41-33-26-21-17-13-15-19-23-28-35-45-54-48(52)40-30-9-6-3/h47,51H,4-46H2,1-3H3
InChIKeyZLXISWFXHFZZLI-UHFFFAOYSA-N
MW780.32 g/mol
LogP14.48
Rot. Bonds46

About 12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate

12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate (PubChem CID 177064219) has the molecular formula C49H97NO5 and a molecular weight of 780.32 g/mol. Its IUPAC name is 12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate.

Molecular Properties

Compound Name12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
PubChem CID177064219
Molecular FormulaC49H97NO5
Molecular Weight780.32 g/mol
Exact Mass779.74
IUPAC Name12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCCCCN(CCCO)CCCCCCCCCCCCOC(=O)CCCCC
InChIInChI=1S/C49H97NO5/c1-4-7-10-12-25-32-39-47(38-31-11-8-5-2)49(53)55-46-36-29-24-20-16-14-18-22-27-34-42-50(43-37-44-51)41-33-26-21-17-13-15-19-23-28-35-45-54-48(52)40-30-9-6-3/h47,51H,4-46H2,1-3H3
InChIKeyZLXISWFXHFZZLI-UHFFFAOYSA-N
XLogP14.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.32
LogP ≤ 514.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
CID 170022954
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
CID 177064218
4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate
CID 168878534
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165

Frequently Asked Questions

What is the IUPAC name of 12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate?
The IUPAC name of 12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate (CID 177064219) is 12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate.
What is the SMILES notation for 12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate?
The canonical SMILES for 12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCCCCN(CCCO)CCCCCCCCCCCCOC(=O)CCCCC.
What is the InChIKey of 12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate?
The InChIKey is ZLXISWFXHFZZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97NO5/c1-4-7-10-12-25-32-39-47(38-31-11-8-5-2)49(53)55-46-36-29-24-20-16-14-18-22-27-34-42-50(43-37-44-51)41-33-26-21-17-13-15-19-23-28-35-45-54-48(52)40-30-9-6-3/h47,51H,4-46H2,1-3H3.
What are the key properties of 12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate?
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate has a molecular weight of 780.32 g/mol, XLogP of 14.48, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate is sourced from PubChem (CID 177064219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).