2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol

C26H55NO4 — CID 57295459

IUPAC2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol
SMILESCCCCCCCCCCCCCCCCCC(N)(CCOCCO)CCOCCO
InChIInChI=1S/C26H55NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(27,18-22-30-24-20-28)19-23-31-25-21-29/h28-29H,2-25,27H2,1H3
InChIKeyMYAYEXYPJCLXON-UHFFFAOYSA-N
MW445.73 g/mol
LogP5.74
Rot. Bonds26

About 2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol

2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol (PubChem CID 57295459) has the molecular formula C26H55NO4 and a molecular weight of 445.73 g/mol. Its IUPAC name is 2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol.

Molecular Properties

Compound Name2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol
PubChem CID57295459
Molecular FormulaC26H55NO4
Molecular Weight445.73 g/mol
Exact Mass445.41
IUPAC Name2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol
SMILESCCCCCCCCCCCCCCCCCC(N)(CCOCCO)CCOCCO
InChIInChI=1S/C26H55NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(27,18-22-30-24-20-28)19-23-31-25-21-29/h28-29H,2-25,27H2,1H3
InChIKeyMYAYEXYPJCLXON-UHFFFAOYSA-N
XLogP5.74
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexadecane;2-(2-hydroxyethoxy)ethanol
CID 87490818
3-amino-3-hexadecylpentane-1,5-diol;hydrochloride
CID 173408839
3-amino-3-octadecylpentane-1,5-diol;hydrochloride
CID 173050553
11-decylhenicosan-11-amine
CID 19847882
2-(7-aminotridecan-7-yloxy)ethanol
CID 173251494
2-tetradecoxyethanol
CID 16491
2-dodecoxyethanol
CID 24750
2-(2-hydroxyethoxy)ethanol;octan-1-ol
CID 155256848
2-heptoxyethanol
CID 23889
7-hexylpentadecan-7-amine;hydrochloride
CID 173241489
5-butylhexadecan-5-amine
CID 22244897
12-undecyltricosan-12-amine;hydrate
CID 173445536

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol?
The IUPAC name of 2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol (CID 57295459) is 2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol.
What is the SMILES notation for 2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol?
The canonical SMILES for 2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol is CCCCCCCCCCCCCCCCCC(N)(CCOCCO)CCOCCO.
What is the InChIKey of 2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol?
The InChIKey is MYAYEXYPJCLXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(27,18-22-30-24-20-28)19-23-31-25-21-29/h28-29H,2-25,27H2,1H3.
What are the key properties of 2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol?
2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol has a molecular weight of 445.73 g/mol, XLogP of 5.74, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol is sourced from PubChem (CID 57295459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).