16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol

C25H54N2OS — CID 145309250

IUPAC16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol
SMILESCCN(CC)CCCCCCCCCCCCCCCC(O)NCCCCCS
InChIInChI=1S/C25H54N2OS/c1-3-27(4-2)23-19-15-13-11-9-7-5-6-8-10-12-14-17-21-25(28)26-22-18-16-20-24-29/h25-26,28-29H,3-24H2,1-2H3
InChIKeyJDFBIFCVOAAZFZ-UHFFFAOYSA-N
MW430.79 g/mol
LogP6.80
Rot. Bonds24

About 16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol

16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol (PubChem CID 145309250) has the molecular formula C25H54N2OS and a molecular weight of 430.79 g/mol. Its IUPAC name is 16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol.

Molecular Properties

Compound Name16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol
PubChem CID145309250
Molecular FormulaC25H54N2OS
Molecular Weight430.79 g/mol
Exact Mass430.40
IUPAC Name16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol
SMILESCCN(CC)CCCCCCCCCCCCCCCC(O)NCCCCCS
InChIInChI=1S/C25H54N2OS/c1-3-27(4-2)23-19-15-13-11-9-7-5-6-8-10-12-14-17-21-25(28)26-22-18-16-20-24-29/h25-26,28-29H,3-24H2,1-2H3
InChIKeyJDFBIFCVOAAZFZ-UHFFFAOYSA-N
XLogP6.80
TPSA35.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.79
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(pentylamino)dodecan-1-ol
CID 88518034
1-(hexadecylamino)docosan-1-ol
CID 88518088
1-(octylamino)dodecan-1-ol
CID 88518081
1-(butylamino)dodecan-1-ol
CID 88517958
1-(butylamino)heptan-1-ol
CID 88518025
1-[2-(dimethylamino)ethylamino]heptan-1-ol
CID 147069081
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
1-(4-hydroxybutylamino)tetracosan-1-ol
CID 88518032
1-(4-hydroxybutylamino)icosan-1-ol
CID 57137086
7-(diethylamino)heptan-2-ol
CID 168866586
5-[5-(diethylamino)pentan-2-ylamino]pentan-1-ol
CID 55053099
1-(3-hydroxypropylamino)octan-1-ol
CID 57106869

Frequently Asked Questions

What is the IUPAC name of 16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol?
The IUPAC name of 16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol (CID 145309250) is 16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol.
What is the SMILES notation for 16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol?
The canonical SMILES for 16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol is CCN(CC)CCCCCCCCCCCCCCCC(O)NCCCCCS.
What is the InChIKey of 16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol?
The InChIKey is JDFBIFCVOAAZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N2OS/c1-3-27(4-2)23-19-15-13-11-9-7-5-6-8-10-12-14-17-21-25(28)26-22-18-16-20-24-29/h25-26,28-29H,3-24H2,1-2H3.
What are the key properties of 16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol?
16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol has a molecular weight of 430.79 g/mol, XLogP of 6.80, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(diethylamino)-1-(5-sulfanylpentylamino)hexadecan-1-ol is sourced from PubChem (CID 145309250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).