2-(octadecylamino)octadecane-1,3,4-triol

C36H75NO3 — CID 74316897

IUPAC2-(octadecylamino)octadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCCCCCCNC(CO)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-37-34(33-38)36(40)35(39)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-40H,3-33H2,1-2H3
InChIKeyPBJMIVSJYWGRIS-UHFFFAOYSA-N
MW570.00 g/mol
LogP10.01
Rot. Bonds34

About 2-(octadecylamino)octadecane-1,3,4-triol

2-(octadecylamino)octadecane-1,3,4-triol (PubChem CID 74316897) has the molecular formula C36H75NO3 and a molecular weight of 570.00 g/mol. Its IUPAC name is 2-(octadecylamino)octadecane-1,3,4-triol.

Molecular Properties

Compound Name2-(octadecylamino)octadecane-1,3,4-triol
PubChem CID74316897
Molecular FormulaC36H75NO3
Molecular Weight570.00 g/mol
Exact Mass569.57
IUPAC Name2-(octadecylamino)octadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCCCCCCNC(CO)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-37-34(33-38)36(40)35(39)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-40H,3-33H2,1-2H3
InChIKeyPBJMIVSJYWGRIS-UHFFFAOYSA-N
XLogP10.01
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.00
LogP ≤ 510.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(octadecylamino)octadecane-1,3,4-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 2-(octadecylamino)octadecane-1,3,4-triol?
The IUPAC name of 2-(octadecylamino)octadecane-1,3,4-triol (CID 74316897) is 2-(octadecylamino)octadecane-1,3,4-triol.
What is the SMILES notation for 2-(octadecylamino)octadecane-1,3,4-triol?
The canonical SMILES for 2-(octadecylamino)octadecane-1,3,4-triol is CCCCCCCCCCCCCCCCCCNC(CO)C(O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of 2-(octadecylamino)octadecane-1,3,4-triol?
The InChIKey is PBJMIVSJYWGRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-37-34(33-38)36(40)35(39)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-40H,3-33H2,1-2H3.
What are the key properties of 2-(octadecylamino)octadecane-1,3,4-triol?
2-(octadecylamino)octadecane-1,3,4-triol has a molecular weight of 570.00 g/mol, XLogP of 10.01, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadecylamino)octadecane-1,3,4-triol is sourced from PubChem (CID 74316897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).