2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol

C43H90N2O2 — CID 87653740

IUPAC2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCC(CCN)(CCCCCCCCCCCCCCCCCC)N(CCO)CCO
InChIInChI=1S/C43H90N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(37-38-44,45(39-41-46)40-42-47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-47H,3-42,44H2,1-2H3
InChIKeyYGAKDYJIGGTGLU-UHFFFAOYSA-N
MW667.21 g/mol
LogP12.66
Rot. Bonds41

About 2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol

2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol (PubChem CID 87653740) has the molecular formula C43H90N2O2 and a molecular weight of 667.21 g/mol. Its IUPAC name is 2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol
PubChem CID87653740
Molecular FormulaC43H90N2O2
Molecular Weight667.21 g/mol
Exact Mass666.70
IUPAC Name2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCCCC(CCN)(CCCCCCCCCCCCCCCCCC)N(CCO)CCO
InChIInChI=1S/C43H90N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(37-38-44,45(39-41-46)40-42-47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-47H,3-42,44H2,1-2H3
InChIKeyYGAKDYJIGGTGLU-UHFFFAOYSA-N
XLogP12.66
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.21
LogP ≤ 512.66
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

21-nonyl-N,N-dipropylhentetracontan-21-amine
CID 155011902
2-[butyl(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 156729767
2-amino-2-[ethyl(2-hydroxyethyl)amino]heptanoic acid
CID 174821271
N,N,5-tributylnonan-5-amine
CID 175088572
1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine
CID 141113292
3-[3-hydroxypropyl(2-methylundecan-2-yl)amino]propan-1-ol
CID 18184043
hexadecan-1-amine;propan-1-ol
CID 174670942
3,3-dimethylpentadecan-1-amine
CID 81014127
N,N-dibutyl-5-propylnonan-5-amine
CID 141372550
heptadecane-1,3,3-triamine
CID 88794313
N,N-dimethyl-11-pentylhenicosan-11-amine
CID 175528933
dodecan-1-amine;hexan-1-ol
CID 90011077

Frequently Asked Questions

What is the IUPAC name of 2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol (CID 87653740) is 2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol is CCCCCCCCCCCCCCCCCCC(CCN)(CCCCCCCCCCCCCCCCCC)N(CCO)CCO.
What is the InChIKey of 2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is YGAKDYJIGGTGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H90N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(37-38-44,45(39-41-46)40-42-47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46-47H,3-42,44H2,1-2H3.
What are the key properties of 2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol?
2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 667.21 g/mol, XLogP of 12.66, 41 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 87653740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).