2-amino-2-(hydroxymethyl)octadecane-1,18-diol

C19H41NO3 — CID 89415249

IUPAC2-amino-2-(hydroxymethyl)octadecane-1,18-diol
SMILESNC(CO)(CO)CCCCCCCCCCCCCCCCO
InChIInChI=1S/C19H41NO3/c20-19(17-22,18-23)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21/h21-23H,1-18,20H2
InChIKeyYDKUSORMNJYBNK-UHFFFAOYSA-N
MW331.54 g/mol
LogP3.51
Rot. Bonds18

About 2-amino-2-(hydroxymethyl)octadecane-1,18-diol

2-amino-2-(hydroxymethyl)octadecane-1,18-diol (PubChem CID 89415249) has the molecular formula C19H41NO3 and a molecular weight of 331.54 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)octadecane-1,18-diol.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)octadecane-1,18-diol
PubChem CID89415249
Molecular FormulaC19H41NO3
Molecular Weight331.54 g/mol
Exact Mass331.31
IUPAC Name2-amino-2-(hydroxymethyl)octadecane-1,18-diol
SMILESNC(CO)(CO)CCCCCCCCCCCCCCCCO
InChIInChI=1S/C19H41NO3/c20-19(17-22,18-23)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21/h21-23H,1-18,20H2
InChIKeyYDKUSORMNJYBNK-UHFFFAOYSA-N
XLogP3.51
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.54
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-2-(hydroxymethyl)octadecane-1,18-diol 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-amino-2-(hydroxymethyl)octadecane-1,18-diol?
The IUPAC name of 2-amino-2-(hydroxymethyl)octadecane-1,18-diol (CID 89415249) is 2-amino-2-(hydroxymethyl)octadecane-1,18-diol.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)octadecane-1,18-diol?
The canonical SMILES for 2-amino-2-(hydroxymethyl)octadecane-1,18-diol is NC(CO)(CO)CCCCCCCCCCCCCCCCO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)octadecane-1,18-diol?
The InChIKey is YDKUSORMNJYBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO3/c20-19(17-22,18-23)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21/h21-23H,1-18,20H2.
What are the key properties of 2-amino-2-(hydroxymethyl)octadecane-1,18-diol?
2-amino-2-(hydroxymethyl)octadecane-1,18-diol has a molecular weight of 331.54 g/mol, XLogP of 3.51, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)octadecane-1,18-diol is sourced from PubChem (CID 89415249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).