6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate

C51H101NO5 — CID 171564272

IUPAC6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
SMILESCCCCCCCC(CCCCC)CCCC(=O)OCCCCCCN(CCCCCO)CCCCCCOC(=O)CCCC(CCCCC)CCCCCCC
InChIInChI=1S/C51H101NO5/c1-5-9-13-15-24-36-48(34-22-11-7-3)38-32-40-50(54)56-46-30-19-17-26-42-52(44-28-21-29-45-53)43-27-18-20-31-47-57-51(55)41-33-39-49(35-23-12-8-4)37-25-16-14-10-6-2/h48-49,53H,5-47H2,1-4H3
InChIKeyQHITXPOQJMAJPO-UHFFFAOYSA-N
MW808.37 g/mol
LogP15.11
Rot. Bonds47

About 6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate

6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate (PubChem CID 171564272) has the molecular formula C51H101NO5 and a molecular weight of 808.37 g/mol. Its IUPAC name is 6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate.

Molecular Properties

Compound Name6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
PubChem CID171564272
Molecular FormulaC51H101NO5
Molecular Weight808.37 g/mol
Exact Mass807.77
IUPAC Name6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
SMILESCCCCCCCC(CCCCC)CCCC(=O)OCCCCCCN(CCCCCO)CCCCCCOC(=O)CCCC(CCCCC)CCCCCCC
InChIInChI=1S/C51H101NO5/c1-5-9-13-15-24-36-48(34-22-11-7-3)38-32-40-50(54)56-46-30-19-17-26-42-52(44-28-21-29-45-53)43-27-18-20-31-47-57-51(55)41-33-39-49(35-23-12-8-4)37-25-16-14-10-6-2/h48-49,53H,5-47H2,1-4H3
InChIKeyQHITXPOQJMAJPO-UHFFFAOYSA-N
XLogP15.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.37
LogP ≤ 515.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate with MolForge

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Related Compounds

hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
undecyl 6-[5-(4-hexyl-1-hydroxydecoxy)pentyl-(3-hydroxypropyl)amino]hexanoate
CID 178081068
[7-[4-hydroxybutyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602871
4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894562
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385

Frequently Asked Questions

What is the IUPAC name of 6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate?
The IUPAC name of 6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate (CID 171564272) is 6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate.
What is the SMILES notation for 6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate?
The canonical SMILES for 6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate is CCCCCCCC(CCCCC)CCCC(=O)OCCCCCCN(CCCCCO)CCCCCCOC(=O)CCCC(CCCCC)CCCCCCC.
What is the InChIKey of 6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate?
The InChIKey is QHITXPOQJMAJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H101NO5/c1-5-9-13-15-24-36-48(34-22-11-7-3)38-32-40-50(54)56-46-30-19-17-26-42-52(44-28-21-29-45-53)43-27-18-20-31-47-57-51(55)41-33-39-49(35-23-12-8-4)37-25-16-14-10-6-2/h48-49,53H,5-47H2,1-4H3.
What are the key properties of 6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate?
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate has a molecular weight of 808.37 g/mol, XLogP of 15.11, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate is sourced from PubChem (CID 171564272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).