[4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate

C60H103NO5 — CID 169242939

IUPAC[4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)Oc1ccc(CCCCCCN(CCCCO)CCCCCCc2ccc(OC(=O)C(CCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C60H103NO5/c1-5-9-13-17-19-29-39-55(37-27-15-11-7-3)59(63)65-57-45-41-53(42-46-57)35-25-21-23-31-49-61(51-33-34-52-62)50-32-24-22-26-36-54-43-47-58(48-44-54)66-60(64)56(38-28-16-12-8-4)40-30-20-18-14-10-6-2/h41-48,55-56,62H,5-40,49-52H2,1-4H3
InChIKeyDUTRFUUILXWDOW-UHFFFAOYSA-N
MW918.49 g/mol
LogP17.15
Rot. Bonds46

About [4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate

[4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate (PubChem CID 169242939) has the molecular formula C60H103NO5 and a molecular weight of 918.49 g/mol. Its IUPAC name is [4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate
PubChem CID169242939
Molecular FormulaC60H103NO5
Molecular Weight918.49 g/mol
Exact Mass917.78
IUPAC Name[4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)Oc1ccc(CCCCCCN(CCCCO)CCCCCCc2ccc(OC(=O)C(CCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C60H103NO5/c1-5-9-13-17-19-29-39-55(37-27-15-11-7-3)59(63)65-57-45-41-53(42-46-57)35-25-21-23-31-49-61(51-33-34-52-62)50-32-24-22-26-36-54-43-47-58(48-44-54)66-60(64)56(38-28-16-12-8-4)40-30-20-18-14-10-6-2/h41-48,55-56,62H,5-40,49-52H2,1-4H3
InChIKeyDUTRFUUILXWDOW-UHFFFAOYSA-N
XLogP17.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.49
LogP ≤ 517.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-hexylphenyl) 4-amino-2-ethylbutanoate
CID 134404724
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
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
1-(4-octylphenoxy)pentane-1,5-diol
CID 67675377
(4-tetradecylphenyl) 2-phosphanyloxyhexanoate
CID 57258947
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
(4-decylphenyl) methyl carbonate
CID 118690238

Frequently Asked Questions

What is the IUPAC name of [4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate?
The IUPAC name of [4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate (CID 169242939) is [4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate.
What is the SMILES notation for [4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate?
The canonical SMILES for [4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)Oc1ccc(CCCCCCN(CCCCO)CCCCCCc2ccc(OC(=O)C(CCCCCC)CCCCCCCC)cc2)cc1.
What is the InChIKey of [4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate?
The InChIKey is DUTRFUUILXWDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H103NO5/c1-5-9-13-17-19-29-39-55(37-27-15-11-7-3)59(63)65-57-45-41-53(42-46-57)35-25-21-23-31-49-61(51-33-34-52-62)50-32-24-22-26-36-54-43-47-58(48-44-54)66-60(64)56(38-28-16-12-8-4)40-30-20-18-14-10-6-2/h41-48,55-56,62H,5-40,49-52H2,1-4H3.
What are the key properties of [4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate?
[4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate has a molecular weight of 918.49 g/mol, XLogP of 17.15, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate is sourced from PubChem (CID 169242939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).