(E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol

C42H85NO3 — CID 175216815

IUPAC(E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCNC(CO)C(O)/C=C/C(O)CCCCCCCCCCCC
InChIInChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-38-43-41(39-44)42(46)37-36-40(45)35-33-31-29-27-14-12-10-8-6-4-2/h36-37,40-46H,3-35,38-39H2,1-2H3/b37-36+
InChIKeyPMIQAOXLJLBAJL-BSRQYYOTSA-N
MW652.15 g/mol
LogP12.13
Rot. Bonds39

About (E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol

(E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol (PubChem CID 175216815) has the molecular formula C42H85NO3 and a molecular weight of 652.15 g/mol. Its IUPAC name is (E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol.

Molecular Properties

Compound Name(E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol
PubChem CID175216815
Molecular FormulaC42H85NO3
Molecular Weight652.15 g/mol
Exact Mass651.65
IUPAC Name(E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCNC(CO)C(O)/C=C/C(O)CCCCCCCCCCCC
InChIInChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-38-43-41(39-44)42(46)37-36-40(45)35-33-31-29-27-14-12-10-8-6-4-2/h36-37,40-46H,3-35,38-39H2,1-2H3/b37-36+
InChIKeyPMIQAOXLJLBAJL-BSRQYYOTSA-N
XLogP12.13
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.15
LogP ≤ 512.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol 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 (E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol?
The IUPAC name of (E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol (CID 175216815) is (E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol.
What is the SMILES notation for (E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol?
The canonical SMILES for (E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol is CCCCCCCCCCCCCCCCCCCCCCCCNC(CO)C(O)/C=C/C(O)CCCCCCCCCCCC.
What is the InChIKey of (E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol?
The InChIKey is PMIQAOXLJLBAJL-BSRQYYOTSA-N. The full InChI is InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-38-43-41(39-44)42(46)37-36-40(45)35-33-31-29-27-14-12-10-8-6-4-2/h36-37,40-46H,3-35,38-39H2,1-2H3/b37-36+.
What are the key properties of (E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol?
(E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol has a molecular weight of 652.15 g/mol, XLogP of 12.13, 39 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(tetracosylamino)octadec-4-ene-1,3,6-triol is sourced from PubChem (CID 175216815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).