1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol

C40H83NO2S — CID 162693436

IUPAC1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC(O)CN(CCCCS)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H83NO2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39(42)37-41(35-31-32-36-44)38-40(43)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,42-44H,3-38H2,1-2H3
InChIKeyFHHBXZYQZSRCDS-UHFFFAOYSA-N
MW642.18 g/mol
LogP12.46
Rot. Bonds38

About 1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol

1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol (PubChem CID 162693436) has the molecular formula C40H83NO2S and a molecular weight of 642.18 g/mol. Its IUPAC name is 1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
PubChem CID162693436
Molecular FormulaC40H83NO2S
Molecular Weight642.18 g/mol
Exact Mass641.61
IUPAC Name1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC(O)CN(CCCCS)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H83NO2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39(42)37-41(35-31-32-36-44)38-40(43)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,42-44H,3-38H2,1-2H3
InChIKeyFHHBXZYQZSRCDS-UHFFFAOYSA-N
XLogP12.46
TPSA43.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.18
LogP ≤ 512.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
CID 162693417
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
1-(dibutylamino)undecan-2-ol
CID 101275149
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199
ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate
CID 166078470
1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
CID 59095622
1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
CID 71359787
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol?
The IUPAC name of 1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol (CID 162693436) is 1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol.
What is the SMILES notation for 1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol?
The canonical SMILES for 1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol is CCCCCCCCCCCCCCCCC(O)CN(CCCCS)CC(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol?
The InChIKey is FHHBXZYQZSRCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83NO2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-39(42)37-41(35-31-32-36-44)38-40(43)34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,42-44H,3-38H2,1-2H3.
What are the key properties of 1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol?
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol has a molecular weight of 642.18 g/mol, XLogP of 12.46, 38 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol is sourced from PubChem (CID 162693436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).