6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate

C51H93NO4 — CID 168891946

IUPAC6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)Cc1ccccc1
InChIInChI=1S/C51H93NO4/c1-5-9-13-17-19-30-40-48(38-28-15-11-7-3)50(53)55-44-34-23-21-32-42-52(46-47-36-26-25-27-37-47)43-33-22-24-35-45-56-51(54)49(39-29-16-12-8-4)41-31-20-18-14-10-6-2/h25-27,36-37,48-49H,5-24,28-35,38-46H2,1-4H3
InChIKeyBWYUAEPMOLXHRX-UHFFFAOYSA-N
MW784.31 g/mol
LogP15.37
Rot. Bonds42

About 6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate

6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate (PubChem CID 168891946) has the molecular formula C51H93NO4 and a molecular weight of 784.31 g/mol. Its IUPAC name is 6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
PubChem CID168891946
Molecular FormulaC51H93NO4
Molecular Weight784.31 g/mol
Exact Mass783.71
IUPAC Name6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)Cc1ccccc1
InChIInChI=1S/C51H93NO4/c1-5-9-13-17-19-30-40-48(38-28-15-11-7-3)50(53)55-44-34-23-21-32-42-52(46-47-36-26-25-27-37-47)43-33-22-24-35-45-56-51(54)49(39-29-16-12-8-4)41-31-20-18-14-10-6-2/h25-27,36-37,48-49H,5-24,28-35,38-46H2,1-4H3
InChIKeyBWYUAEPMOLXHRX-UHFFFAOYSA-N
XLogP15.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.31
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbutyl 2-heptylundecanoate
CID 129279311
4-phenylbutyl 2-butyloctanoate
CID 129279338
3-phenylpropyl 2-heptylundecanoate
CID 129279131
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
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
benzyl 2-decyldodecanoate
CID 129279401
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate (CID 168891946) is 6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)Cc1ccccc1.
What is the InChIKey of 6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate?
The InChIKey is BWYUAEPMOLXHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H93NO4/c1-5-9-13-17-19-30-40-48(38-28-15-11-7-3)50(53)55-44-34-23-21-32-42-52(46-47-36-26-25-27-37-47)43-33-22-24-35-45-56-51(54)49(39-29-16-12-8-4)41-31-20-18-14-10-6-2/h25-27,36-37,48-49H,5-24,28-35,38-46H2,1-4H3.
What are the key properties of 6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate?
6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate has a molecular weight of 784.31 g/mol, XLogP of 15.37, 42 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 168891946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).