6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate

C25H51NO3S — CID 170743269

IUPAC6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate
SMILESCCCCCCCCC(SCCCCC)C(=O)OCCCCCCNCCCCO
InChIInChI=1S/C25H51NO3S/c1-3-5-7-8-9-12-18-24(30-23-17-6-4-2)25(28)29-22-16-11-10-13-19-26-20-14-15-21-27/h24,26-27H,3-23H2,1-2H3
InChIKeyHNHVVCAEDFQYKB-UHFFFAOYSA-N
MW445.75 g/mol
LogP6.49
Rot. Bonds24

About 6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate

6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate (PubChem CID 170743269) has the molecular formula C25H51NO3S and a molecular weight of 445.75 g/mol. Its IUPAC name is 6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate.

Molecular Properties

Compound Name6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate
PubChem CID170743269
Molecular FormulaC25H51NO3S
Molecular Weight445.75 g/mol
Exact Mass445.36
IUPAC Name6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate
SMILESCCCCCCCCC(SCCCCC)C(=O)OCCCCCCNCCCCO
InChIInChI=1S/C25H51NO3S/c1-3-5-7-8-9-12-18-24(30-23-17-6-4-2)25(28)29-22-16-11-10-13-19-26-20-14-15-21-27/h24,26-27H,3-23H2,1-2H3
InChIKeyHNHVVCAEDFQYKB-UHFFFAOYSA-N
XLogP6.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.75
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxybutylamino)butyl 2-hexyldecanoate
CID 167246416
6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate
CID 177036212
6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
CID 175993057
6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
CID 164552041
9-(2-hydroxyethylamino)nonyl 2-butyloctanoate
CID 168955498
butyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87341656
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
pentyl 9-(4-hydroxybutylamino)nonanoate
CID 171836775
butyl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87340600
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
9-hydroxynonyl 2-hexyldecanoate
CID 118599831

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate?
The IUPAC name of 6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate (CID 170743269) is 6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate.
What is the SMILES notation for 6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate?
The canonical SMILES for 6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate is CCCCCCCCC(SCCCCC)C(=O)OCCCCCCNCCCCO.
What is the InChIKey of 6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate?
The InChIKey is HNHVVCAEDFQYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO3S/c1-3-5-7-8-9-12-18-24(30-23-17-6-4-2)25(28)29-22-16-11-10-13-19-26-20-14-15-21-27/h24,26-27H,3-23H2,1-2H3.
What are the key properties of 6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate?
6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate has a molecular weight of 445.75 g/mol, XLogP of 6.49, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate is sourced from PubChem (CID 170743269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).