(2S,3R,5S)-2-(methylamino)octadecane-3,5-diol

C19H41NO2 — CID 70690151

IUPAC(2S,3R,5S)-2-(methylamino)octadecane-3,5-diol
SMILESCCCCCCCCCCCCC[C@H](O)C[C@@H](O)[C@H](C)NC
InChIInChI=1S/C19H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(21)16-19(22)17(2)20-3/h17-22H,4-16H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeyIBEMSRLQXXZONA-GBESFXJTSA-N
MW315.54 g/mol
LogP4.41
Rot. Bonds16

About (2S,3R,5S)-2-(methylamino)octadecane-3,5-diol

(2S,3R,5S)-2-(methylamino)octadecane-3,5-diol (PubChem CID 70690151) has the molecular formula C19H41NO2 and a molecular weight of 315.54 g/mol. Its IUPAC name is (2S,3R,5S)-2-(methylamino)octadecane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,5S)-2-(methylamino)octadecane-3,5-diol
PubChem CID70690151
Molecular FormulaC19H41NO2
Molecular Weight315.54 g/mol
Exact Mass315.31
IUPAC Name(2S,3R,5S)-2-(methylamino)octadecane-3,5-diol
SMILESCCCCCCCCCCCCC[C@H](O)C[C@@H](O)[C@H](C)NC
InChIInChI=1S/C19H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(21)16-19(22)17(2)20-3/h17-22H,4-16H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeyIBEMSRLQXXZONA-GBESFXJTSA-N
XLogP4.41
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.54
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R,5S)-2-(methylamino)octadecane-3,5-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 (2S,3R,5S)-2-(methylamino)octadecane-3,5-diol?
The IUPAC name of (2S,3R,5S)-2-(methylamino)octadecane-3,5-diol (CID 70690151) is (2S,3R,5S)-2-(methylamino)octadecane-3,5-diol.
What is the SMILES notation for (2S,3R,5S)-2-(methylamino)octadecane-3,5-diol?
The canonical SMILES for (2S,3R,5S)-2-(methylamino)octadecane-3,5-diol is CCCCCCCCCCCCC[C@H](O)C[C@@H](O)[C@H](C)NC.
What is the InChIKey of (2S,3R,5S)-2-(methylamino)octadecane-3,5-diol?
The InChIKey is IBEMSRLQXXZONA-GBESFXJTSA-N. The full InChI is InChI=1S/C19H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(21)16-19(22)17(2)20-3/h17-22H,4-16H2,1-3H3/t17-,18-,19+/m0/s1.
What are the key properties of (2S,3R,5S)-2-(methylamino)octadecane-3,5-diol?
(2S,3R,5S)-2-(methylamino)octadecane-3,5-diol has a molecular weight of 315.54 g/mol, XLogP of 4.41, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-(methylamino)octadecane-3,5-diol is sourced from PubChem (CID 70690151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).