6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate

C43H87NO5 — CID 170743016

IUPAC6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(CCCCCCC)OCCC
InChIInChI=1S/C43H87NO5/c1-5-9-12-15-17-23-32-41(31-22-14-11-7-3)43(46)49-40-30-21-19-26-35-44(36-27-28-37-45)34-25-18-20-29-39-48-42(47-38-8-4)33-24-16-13-10-6-2/h41-42,45H,5-40H2,1-4H3
InChIKeyQGLMFEUEOAXJDX-UHFFFAOYSA-N
MW698.17 g/mol
LogP12.19
Rot. Bonds41

About 6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate

6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate (PubChem CID 170743016) has the molecular formula C43H87NO5 and a molecular weight of 698.17 g/mol. Its IUPAC name is 6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate
PubChem CID170743016
Molecular FormulaC43H87NO5
Molecular Weight698.17 g/mol
Exact Mass697.66
IUPAC Name6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(CCCCCCC)OCCC
InChIInChI=1S/C43H87NO5/c1-5-9-12-15-17-23-32-41(31-22-14-11-7-3)43(46)49-40-30-21-19-26-35-44(36-27-28-37-45)34-25-18-20-29-39-48-42(47-38-8-4)33-24-16-13-10-6-2/h41-42,45H,5-40H2,1-4H3
InChIKeyQGLMFEUEOAXJDX-UHFFFAOYSA-N
XLogP12.19
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.17
LogP ≤ 512.19
H-Bond Donors ≤ 51
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

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
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
6-[6-[dimethyl(1-octoxynonoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 170743343
6-[[6-[dimethyl(octoxy)silyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 170743007
6-[6-[dimethyl(1-octoxyheptoxy)silyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 175993039
6-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 175993059
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate
CID 163299492

Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate (CID 170743016) is 6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(CCCCCCC)OCCC.
What is the InChIKey of 6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate?
The InChIKey is QGLMFEUEOAXJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H87NO5/c1-5-9-12-15-17-23-32-41(31-22-14-11-7-3)43(46)49-40-30-21-19-26-35-44(36-27-28-37-45)34-25-18-20-29-39-48-42(47-38-8-4)33-24-16-13-10-6-2/h41-42,45H,5-40H2,1-4H3.
What are the key properties of 6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate?
6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate has a molecular weight of 698.17 g/mol, XLogP of 12.19, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 170743016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).