1-(hexadecylamino)docosan-1-ol

C38H79NO — CID 88518088

IUPAC1-(hexadecylamino)docosan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCCC(O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H79NO/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38(40)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h38-40H,3-37H2,1-2H3
InChIKeyRHJBKWGWTLDEQF-UHFFFAOYSA-N
MW566.06 g/mol
LogP13.20
Rot. Bonds36

About 1-(hexadecylamino)docosan-1-ol

1-(hexadecylamino)docosan-1-ol (PubChem CID 88518088) has the molecular formula C38H79NO and a molecular weight of 566.06 g/mol. Its IUPAC name is 1-(hexadecylamino)docosan-1-ol.

Molecular Properties

Compound Name1-(hexadecylamino)docosan-1-ol
PubChem CID88518088
Molecular FormulaC38H79NO
Molecular Weight566.06 g/mol
Exact Mass565.62
IUPAC Name1-(hexadecylamino)docosan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCCC(O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H79NO/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38(40)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h38-40H,3-37H2,1-2H3
InChIKeyRHJBKWGWTLDEQF-UHFFFAOYSA-N
XLogP13.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.06
LogP ≤ 513.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(pentylamino)dodecan-1-ol
CID 88518034
1-(octylamino)dodecan-1-ol
CID 88518081
1-(butylamino)dodecan-1-ol
CID 88517958
1-(butylamino)heptan-1-ol
CID 88518025
1-(4-hydroxybutylamino)tetracosan-1-ol
CID 88518032
1-(4-hydroxybutylamino)icosan-1-ol
CID 57137086
1-(3-hydroxypropylamino)octan-1-ol
CID 57106869
1-(3-hydroxypropylamino)decan-1-ol
CID 57171427
1-(propylamino)nonan-1-ol
CID 88518015
1-(propylamino)dodecan-1-ol
CID 88518023
1-[5-(dodecylamino)pentylamino]pentan-1-ol
CID 166892872
1-(ethylamino)tetradecan-1-ol
CID 88518024

Frequently Asked Questions

What is the IUPAC name of 1-(hexadecylamino)docosan-1-ol?
The IUPAC name of 1-(hexadecylamino)docosan-1-ol (CID 88518088) is 1-(hexadecylamino)docosan-1-ol.
What is the SMILES notation for 1-(hexadecylamino)docosan-1-ol?
The canonical SMILES for 1-(hexadecylamino)docosan-1-ol is CCCCCCCCCCCCCCCCCCCCCC(O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(hexadecylamino)docosan-1-ol?
The InChIKey is RHJBKWGWTLDEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79NO/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38(40)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h38-40H,3-37H2,1-2H3.
What are the key properties of 1-(hexadecylamino)docosan-1-ol?
1-(hexadecylamino)docosan-1-ol has a molecular weight of 566.06 g/mol, XLogP of 13.20, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexadecylamino)docosan-1-ol is sourced from PubChem (CID 88518088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).