3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol

C28H60N2O3 — CID 20500009

IUPAC3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCC(CCN(CCO)CCCO)NCCO
InChIInChI=1S/C28H60N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28(29-21-26-32)20-23-30(24-27-33)22-18-25-31/h28-29,31-33H,2-27H2,1H3
InChIKeyKSTUXVBYLAQNSY-UHFFFAOYSA-N
MW472.80 g/mol
LogP5.66
Rot. Bonds28

About 3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol

3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol (PubChem CID 20500009) has the molecular formula C28H60N2O3 and a molecular weight of 472.80 g/mol. Its IUPAC name is 3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol
PubChem CID20500009
Molecular FormulaC28H60N2O3
Molecular Weight472.80 g/mol
Exact Mass472.46
IUPAC Name3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCC(CCN(CCO)CCCO)NCCO
InChIInChI=1S/C28H60N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28(29-21-26-32)20-23-30(24-27-33)22-18-25-31/h28-29,31-33H,2-27H2,1H3
InChIKeyKSTUXVBYLAQNSY-UHFFFAOYSA-N
XLogP5.66
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethylamino)hexadecan-1-ol
CID 87123579
5-[13-(5-hydroxypentylamino)nonadecan-7-ylamino]pentan-1-ol
CID 15272899
2-(diethylamino)ethanol;2-(2-hydroxyethylamino)hexan-1-ol
CID 155123855
3-[hexyl(2-hydroxyethyl)amino]propan-1-ol
CID 138077793
4-(didodecylamino)butan-1-ol;2-(didodecylamino)ethanol;3-(didodecylamino)propan-1-ol;2-[di(nonyl)amino]ethanol
CID 158988297
6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol
CID 11798078
3-(propylamino)dodecan-1-ol
CID 114078400
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
3-[3-(dimethylamino)propylamino]dodecan-1-ol
CID 169107448
3-[2-(dodecylamino)ethyl-(2-hydroxyethyl)amino]propan-1-ol
CID 134519108
3-[3-hydroxypropyl(icosyl)amino]propan-1-ol
CID 87327688
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol?
The IUPAC name of 3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol (CID 20500009) is 3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol.
What is the SMILES notation for 3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol?
The canonical SMILES for 3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol is CCCCCCCCCCCCCCCCCCC(CCN(CCO)CCCO)NCCO.
What is the InChIKey of 3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol?
The InChIKey is KSTUXVBYLAQNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28(29-21-26-32)20-23-30(24-27-33)22-18-25-31/h28-29,31-33H,2-27H2,1H3.
What are the key properties of 3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol?
3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol has a molecular weight of 472.80 g/mol, XLogP of 5.66, 28 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl-[3-(2-hydroxyethylamino)henicosyl]amino]propan-1-ol is sourced from PubChem (CID 20500009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).