9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate

C50H101NO5 — CID 142497662

IUPAC9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate
SMILESCCCCCCCCC(CCCC)C(=O)OCCCCCCCCCN(CCO)CCCCCCCCCOC(O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C50H101NO5/c1-5-9-13-16-24-31-39-47(37-12-8-4)49(53)55-45-35-28-22-18-20-26-33-41-51(43-44-52)42-34-27-21-19-23-29-36-46-56-50(54)48(38-30-15-11-7-3)40-32-25-17-14-10-6-2/h47-48,50,52,54H,5-46H2,1-4H3
InChIKeyRNIWLFIABBUGKJ-UHFFFAOYSA-N
MW796.36 g/mol
LogP14.51
Rot. Bonds47

About 9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate

9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate (PubChem CID 142497662) has the molecular formula C50H101NO5 and a molecular weight of 796.36 g/mol. Its IUPAC name is 9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate.

Molecular Properties

Compound Name9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate
PubChem CID142497662
Molecular FormulaC50H101NO5
Molecular Weight796.36 g/mol
Exact Mass795.77
IUPAC Name9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate
SMILESCCCCCCCCC(CCCC)C(=O)OCCCCCCCCCN(CCO)CCCCCCCCCOC(O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C50H101NO5/c1-5-9-13-16-24-31-39-47(37-12-8-4)49(53)55-45-35-28-22-18-20-26-33-41-51(43-44-52)42-34-27-21-19-23-29-36-46-56-50(54)48(38-30-15-11-7-3)40-32-25-17-14-10-6-2/h47-48,50,52,54H,5-46H2,1-4H3
InChIKeyRNIWLFIABBUGKJ-UHFFFAOYSA-N
XLogP14.51
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.36
LogP ≤ 514.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate
CID 163299492
2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol
CID 169121763
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497

Frequently Asked Questions

What is the IUPAC name of 9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate?
The IUPAC name of 9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate (CID 142497662) is 9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate.
What is the SMILES notation for 9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate?
The canonical SMILES for 9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate is CCCCCCCCC(CCCC)C(=O)OCCCCCCCCCN(CCO)CCCCCCCCCOC(O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate?
The InChIKey is RNIWLFIABBUGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H101NO5/c1-5-9-13-16-24-31-39-47(37-12-8-4)49(53)55-45-35-28-22-18-20-26-33-41-51(43-44-52)42-34-27-21-19-23-29-36-46-56-50(54)48(38-30-15-11-7-3)40-32-25-17-14-10-6-2/h47-48,50,52,54H,5-46H2,1-4H3.
What are the key properties of 9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate?
9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate has a molecular weight of 796.36 g/mol, XLogP of 14.51, 47 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate is sourced from PubChem (CID 142497662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).