1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol

C38H80N2O5 — CID 58527520

IUPAC1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
SMILESCCCCCCCCCCCCC(O)CN(CCOCCOCCNCC(O)CC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C38H80N2O5/c1-5-8-10-12-14-16-17-19-21-23-25-37(42)33-40(27-29-45-31-30-44-28-26-39-32-36(41)7-3)34-38(43)35(4)24-22-20-18-15-13-11-9-6-2/h35-39,41-43H,5-34H2,1-4H3
InChIKeyIDBVQQWNJSUWEQ-UHFFFAOYSA-N
MW645.07 g/mol
LogP7.88
Rot. Bonds37

About 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol

1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol (PubChem CID 58527520) has the molecular formula C38H80N2O5 and a molecular weight of 645.07 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
PubChem CID58527520
Molecular FormulaC38H80N2O5
Molecular Weight645.07 g/mol
Exact Mass644.61
IUPAC Name1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
SMILESCCCCCCCCCCCCC(O)CN(CCOCCOCCNCC(O)CC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C38H80N2O5/c1-5-8-10-12-14-16-17-19-21-23-25-37(42)33-40(27-29-45-31-30-44-28-26-39-32-36(41)7-3)34-38(43)35(4)24-22-20-18-15-13-11-9-6-2/h35-39,41-43H,5-34H2,1-4H3
InChIKeyIDBVQQWNJSUWEQ-UHFFFAOYSA-N
XLogP7.88
TPSA94.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.07
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol?
The IUPAC name of 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol (CID 58527520) is 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol.
What is the SMILES notation for 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol?
The canonical SMILES for 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol is CCCCCCCCCCCCC(O)CN(CCOCCOCCNCC(O)CC)CC(O)C(C)CCCCCCCCCC.
What is the InChIKey of 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol?
The InChIKey is IDBVQQWNJSUWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H80N2O5/c1-5-8-10-12-14-16-17-19-21-23-25-37(42)33-40(27-29-45-31-30-44-28-26-39-32-36(41)7-3)34-38(43)35(4)24-22-20-18-15-13-11-9-6-2/h35-39,41-43H,5-34H2,1-4H3.
What are the key properties of 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol?
1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol has a molecular weight of 645.07 g/mol, XLogP of 7.88, 37 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol is sourced from PubChem (CID 58527520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).