1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol

C27H57NO2S — CID 162693417

IUPAC1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN(CCCS)CC(O)CCCCCCCCCC
InChIInChI=1S/C27H57NO2S/c1-3-5-7-9-11-13-15-17-20-26(29)24-28(22-19-23-31)25-27(30)21-18-16-14-12-10-8-6-4-2/h26-27,29-31H,3-25H2,1-2H3
InChIKeyUMPSPLIIHBWCSB-UHFFFAOYSA-N
MW459.83 g/mol
LogP7.39
Rot. Bonds25

About 1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol

1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol (PubChem CID 162693417) has the molecular formula C27H57NO2S and a molecular weight of 459.83 g/mol. Its IUPAC name is 1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
PubChem CID162693417
Molecular FormulaC27H57NO2S
Molecular Weight459.83 g/mol
Exact Mass459.41
IUPAC Name1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN(CCCS)CC(O)CCCCCCCCCC
InChIInChI=1S/C27H57NO2S/c1-3-5-7-9-11-13-15-17-20-26(29)24-28(22-19-23-31)25-27(30)21-18-16-14-12-10-8-6-4-2/h26-27,29-31H,3-25H2,1-2H3
InChIKeyUMPSPLIIHBWCSB-UHFFFAOYSA-N
XLogP7.39
TPSA43.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.83
LogP ≤ 57.39
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-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
1-(dibutylamino)undecan-2-ol
CID 101275149
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
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
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829099
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829135

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol?
The IUPAC name of 1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol (CID 162693417) is 1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol.
What is the SMILES notation for 1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol?
The canonical SMILES for 1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol is CCCCCCCCCCC(O)CN(CCCS)CC(O)CCCCCCCCCC.
What is the InChIKey of 1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol?
The InChIKey is UMPSPLIIHBWCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57NO2S/c1-3-5-7-9-11-13-15-17-20-26(29)24-28(22-19-23-31)25-27(30)21-18-16-14-12-10-8-6-4-2/h26-27,29-31H,3-25H2,1-2H3.
What are the key properties of 1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol?
1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol has a molecular weight of 459.83 g/mol, XLogP of 7.39, 25 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol is sourced from PubChem (CID 162693417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).