1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol

C28H59NO3 — CID 171428816

IUPAC1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN(CCCCO)CC(O)CCCCCCCCCC
InChIInChI=1S/C28H59NO3/c1-3-5-7-9-11-13-15-17-21-27(31)25-29(23-19-20-24-30)26-28(32)22-18-16-14-12-10-8-6-4-2/h27-28,30-32H,3-26H2,1-2H3
InChIKeyJGIUDVGQUOPLNL-UHFFFAOYSA-N
MW457.78 g/mol
LogP6.84
Rot. Bonds26

About 1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol

1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol (PubChem CID 171428816) has the molecular formula C28H59NO3 and a molecular weight of 457.78 g/mol. Its IUPAC name is 1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol.

Molecular Properties

Compound Name1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
PubChem CID171428816
Molecular FormulaC28H59NO3
Molecular Weight457.78 g/mol
Exact Mass457.45
IUPAC Name1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN(CCCCO)CC(O)CCCCCCCCCC
InChIInChI=1S/C28H59NO3/c1-3-5-7-9-11-13-15-17-21-27(31)25-29(23-19-20-24-30)26-28(32)22-18-16-14-12-10-8-6-4-2/h27-28,30-32H,3-26H2,1-2H3
InChIKeyJGIUDVGQUOPLNL-UHFFFAOYSA-N
XLogP6.84
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.78
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199
1-(dibutylamino)undecan-2-ol
CID 101275149
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
1-[2-hydroxyethyl(2-hydroxypropyl)amino]decan-2-ol
CID 155427539
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
CID 162693417
1-[decyl-[3-[decyl-[3-[decyl-[3-[dodecyl(2-hydroxyethyl)amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-3-[dodecyl(2-hydroxyethyl)amino]propan-2-ol
CID 139686343
8-(diethylamino)octane-1,7-diol
CID 19030812
(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol
CID 91864838
1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
CID 59095622

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol?
The IUPAC name of 1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol (CID 171428816) is 1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol.
What is the SMILES notation for 1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol?
The canonical SMILES for 1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol is CCCCCCCCCCC(O)CN(CCCCO)CC(O)CCCCCCCCCC.
What is the InChIKey of 1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol?
The InChIKey is JGIUDVGQUOPLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59NO3/c1-3-5-7-9-11-13-15-17-21-27(31)25-29(23-19-20-24-30)26-28(32)22-18-16-14-12-10-8-6-4-2/h27-28,30-32H,3-26H2,1-2H3.
What are the key properties of 1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol?
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol has a molecular weight of 457.78 g/mol, XLogP of 6.84, 26 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol is sourced from PubChem (CID 171428816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).