[9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate

C47H93NO5 — CID 167523681

IUPAC[9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCC(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CN(C)CCCCO
InChIInChI=1S/C47H93NO5/c1-6-10-14-18-20-24-36-44(34-22-16-12-8-3)46(50)52-40-30-26-32-43(42-48(5)38-28-29-39-49)33-27-31-41-53-47(51)45(35-23-17-13-9-4)37-25-21-19-15-11-7-2/h43-45,49H,6-42H2,1-5H3
InChIKeyVAOSBJIDFMPJDD-UHFFFAOYSA-N
MW752.26 g/mol
LogP13.41
Rot. Bonds42

About [9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate

[9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate (PubChem CID 167523681) has the molecular formula C47H93NO5 and a molecular weight of 752.26 g/mol. Its IUPAC name is [9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate
PubChem CID167523681
Molecular FormulaC47H93NO5
Molecular Weight752.26 g/mol
Exact Mass751.71
IUPAC Name[9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCC(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CN(C)CCCCO
InChIInChI=1S/C47H93NO5/c1-6-10-14-18-20-24-36-44(34-22-16-12-8-3)46(50)52-40-30-26-32-43(42-48(5)38-28-29-39-49)33-27-31-41-53-47(51)45(35-23-17-13-9-4)37-25-21-19-15-11-7-2/h43-45,49H,6-42H2,1-5H3
InChIKeyVAOSBJIDFMPJDD-UHFFFAOYSA-N
XLogP13.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.26
LogP ≤ 513.41
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

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
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate
CID 168821403
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-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate
CID 166805439
12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate
CID 170760608
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
CID 155599657

Frequently Asked Questions

What is the IUPAC name of [9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate?
The IUPAC name of [9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate (CID 167523681) is [9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate.
What is the SMILES notation for [9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate?
The canonical SMILES for [9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCC(CCCCOC(=O)C(CCCCCC)CCCCCCCC)CN(C)CCCCO.
What is the InChIKey of [9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate?
The InChIKey is VAOSBJIDFMPJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93NO5/c1-6-10-14-18-20-24-36-44(34-22-16-12-8-3)46(50)52-40-30-26-32-43(42-48(5)38-28-29-39-49)33-27-31-41-53-47(51)45(35-23-17-13-9-4)37-25-21-19-15-11-7-2/h43-45,49H,6-42H2,1-5H3.
What are the key properties of [9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate?
[9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate has a molecular weight of 752.26 g/mol, XLogP of 13.41, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate is sourced from PubChem (CID 167523681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).