[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate

C51H100N2O6 — CID 171487511

IUPAC[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(CCCCCOC(=O)CN(C)C(=O)C(CCCCCC)CCCCCCCC)N(C)CCCCO
InChIInChI=1S/C51H100N2O6/c1-7-11-15-19-21-27-36-46(35-25-17-13-9-3)50(56)53(6)45-49(55)58-43-33-23-29-39-48(52(5)41-31-32-42-54)40-30-24-34-44-59-51(57)47(37-26-18-14-10-4)38-28-22-20-16-12-8-2/h46-48,54H,7-45H2,1-6H3
InChIKeyCSJBEWNAZPRVTI-UHFFFAOYSA-N
MW837.37 g/mol
LogP13.40
Rot. Bonds45

About [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate

[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate (PubChem CID 171487511) has the molecular formula C51H100N2O6 and a molecular weight of 837.37 g/mol. Its IUPAC name is [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate
PubChem CID171487511
Molecular FormulaC51H100N2O6
Molecular Weight837.37 g/mol
Exact Mass836.76
IUPAC Name[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(CCCCCOC(=O)CN(C)C(=O)C(CCCCCC)CCCCCCCC)N(C)CCCCO
InChIInChI=1S/C51H100N2O6/c1-7-11-15-19-21-27-36-46(35-25-17-13-9-3)50(56)53(6)45-49(55)58-43-33-23-29-39-48(52(5)41-31-32-42-54)40-30-24-34-44-59-51(57)47(37-26-18-14-10-4)38-28-22-20-16-12-8-2/h46-48,54H,7-45H2,1-6H3
InChIKeyCSJBEWNAZPRVTI-UHFFFAOYSA-N
XLogP13.40
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.37
LogP ≤ 513.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
[9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate
CID 167523681
[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-oxoundecyl] 3-hexylundecanoate
CID 171487524
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165

Frequently Asked Questions

What is the IUPAC name of [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate?
The IUPAC name of [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate (CID 171487511) is [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate.
What is the SMILES notation for [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate?
The canonical SMILES for [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCC(CCCCCOC(=O)CN(C)C(=O)C(CCCCCC)CCCCCCCC)N(C)CCCCO.
What is the InChIKey of [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate?
The InChIKey is CSJBEWNAZPRVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H100N2O6/c1-7-11-15-19-21-27-36-46(35-25-17-13-9-3)50(56)53(6)45-49(55)58-43-33-23-29-39-48(52(5)41-31-32-42-54)40-30-24-34-44-59-51(57)47(37-26-18-14-10-4)38-28-22-20-16-12-8-2/h46-48,54H,7-45H2,1-6H3.
What are the key properties of [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate?
[11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate has a molecular weight of 837.37 g/mol, XLogP of 13.40, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[2-[2-hexyldecanoyl(methyl)amino]acetyl]oxy-6-[4-hydroxybutyl(methyl)amino]undecyl] 2-hexyldecanoate is sourced from PubChem (CID 171487511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).