1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol

C32H67NO3 — CID 139352416

IUPAC1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN(CCCC(C)C(C)OC)CC(O)CCCCCCCCCC
InChIInChI=1S/C32H67NO3/c1-6-8-10-12-14-16-18-20-24-31(34)27-33(26-22-23-29(3)30(4)36-5)28-32(35)25-21-19-17-15-13-11-9-7-2/h29-32,34-35H,6-28H2,1-5H3
InChIKeyIQHNUDLREBPDKD-UHFFFAOYSA-N
MW513.89 g/mol
LogP8.52
Rot. Bonds28

About 1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol

1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol (PubChem CID 139352416) has the molecular formula C32H67NO3 and a molecular weight of 513.89 g/mol. Its IUPAC name is 1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol
PubChem CID139352416
Molecular FormulaC32H67NO3
Molecular Weight513.89 g/mol
Exact Mass513.51
IUPAC Name1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN(CCCC(C)C(C)OC)CC(O)CCCCCCCCCC
InChIInChI=1S/C32H67NO3/c1-6-8-10-12-14-16-18-20-24-31(34)27-33(26-22-23-29(3)30(4)36-5)28-32(35)25-21-19-17-15-13-11-9-7-2/h29-32,34-35H,6-28H2,1-5H3
InChIKeyIQHNUDLREBPDKD-UHFFFAOYSA-N
XLogP8.52
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.89
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(dibutylamino)undecan-2-ol
CID 101275149
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
CID 162693417
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199
1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol
CID 58527621
methyl 6-[bis[(2R)-2-hydroxydodecyl]amino]-2-methoxyhexanoate
CID 118548562
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
1-[butyl(decoxymethyl)amino]dodecan-2-ol
CID 170126439
(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol
CID 129387119

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol?
The IUPAC name of 1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol (CID 139352416) is 1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol.
What is the SMILES notation for 1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol?
The canonical SMILES for 1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol is CCCCCCCCCCC(O)CN(CCCC(C)C(C)OC)CC(O)CCCCCCCCCC.
What is the InChIKey of 1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol?
The InChIKey is IQHNUDLREBPDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H67NO3/c1-6-8-10-12-14-16-18-20-24-31(34)27-33(26-22-23-29(3)30(4)36-5)28-32(35)25-21-19-17-15-13-11-9-7-2/h29-32,34-35H,6-28H2,1-5H3.
What are the key properties of 1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol?
1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol has a molecular weight of 513.89 g/mol, XLogP of 8.52, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol is sourced from PubChem (CID 139352416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).