3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol

C27H57NO3 — CID 14389695

IUPAC3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOCCCN(CCCO)CCCO
InChIInChI=1S/C27H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-31-27-20-23-28(21-18-24-29)22-19-25-30/h29-30H,2-27H2,1H3
InChIKeyTYQANDMCHSAWBJ-UHFFFAOYSA-N
MW443.76 g/mol
LogP6.72
Rot. Bonds27

About 3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol

3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol (PubChem CID 14389695) has the molecular formula C27H57NO3 and a molecular weight of 443.76 g/mol. Its IUPAC name is 3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol
PubChem CID14389695
Molecular FormulaC27H57NO3
Molecular Weight443.76 g/mol
Exact Mass443.43
IUPAC Name3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOCCCN(CCCO)CCCO
InChIInChI=1S/C27H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-31-27-20-23-28(21-18-24-29)22-19-25-30/h29-30H,2-27H2,1H3
InChIKeyTYQANDMCHSAWBJ-UHFFFAOYSA-N
XLogP6.72
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.76
LogP ≤ 56.72
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

2-[2-hydroxyethyl(3-undecoxypropyl)amino]ethanol
CID 71328174
2-[3-octadecoxypropyl(propyl)amino]ethanol
CID 157484985
2-[6-heptoxyhexyl(heptyl)amino]ethanol
CID 167511093
2-[3-dodecoxypropyl-[2-(2-hydroxyethoxy)ethyl]amino]ethanol
CID 3020326
4-[4-heptoxybutyl(6-methoxyhexyl)amino]butan-1-ol
CID 170743336
2-[2-hydroxyethyl(2-octadecoxyethyl)amino]ethanol
CID 57180340
2-[2-[2-[2-[3-[hexadecyl-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 59297413
2-[2-[2-[2-[2-[3-[dodecyl-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 59297407
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[hexadecyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 59297390
9-nonoxynonan-1-ol
CID 57318642
5-octoxypentan-1-ol
CID 22407981
3-[3-hydroxypropyl(icosyl)amino]propan-1-ol
CID 87327688

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol?
The IUPAC name of 3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol (CID 14389695) is 3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol.
What is the SMILES notation for 3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol?
The canonical SMILES for 3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol is CCCCCCCCCCCCCCCCCCOCCCN(CCCO)CCCO.
What is the InChIKey of 3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol?
The InChIKey is TYQANDMCHSAWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-31-27-20-23-28(21-18-24-29)22-19-25-30/h29-30H,2-27H2,1H3.
What are the key properties of 3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol?
3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol has a molecular weight of 443.76 g/mol, XLogP of 6.72, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxypropyl(3-octadecoxypropyl)amino]propan-1-ol is sourced from PubChem (CID 14389695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).