(2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol

C20H43NO2 — CID 70692304

IUPAC(2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol
SMILESCCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](C)N(C)C
InChIInChI=1S/C20H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(22)17-20(23)18(2)21(3)4/h18-20,22-23H,5-17H2,1-4H3/t18-,19-,20-/m0/s1
InChIKeyJLNDROQZENXWHE-UFYCRDLUSA-N
MW329.57 g/mol
LogP4.75
Rot. Bonds16

About (2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol

(2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol (PubChem CID 70692304) has the molecular formula C20H43NO2 and a molecular weight of 329.57 g/mol. Its IUPAC name is (2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol.

Molecular Properties

Compound Name(2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol
PubChem CID70692304
Molecular FormulaC20H43NO2
Molecular Weight329.57 g/mol
Exact Mass329.33
IUPAC Name(2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol
SMILESCCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](C)N(C)C
InChIInChI=1S/C20H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(22)17-20(23)18(2)21(3)4/h18-20,22-23H,5-17H2,1-4H3/t18-,19-,20-/m0/s1
InChIKeyJLNDROQZENXWHE-UFYCRDLUSA-N
XLogP4.75
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.57
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol?
The IUPAC name of (2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol (CID 70692304) is (2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol.
What is the SMILES notation for (2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol?
The canonical SMILES for (2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol is CCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](C)N(C)C.
What is the InChIKey of (2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol?
The InChIKey is JLNDROQZENXWHE-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(22)17-20(23)18(2)21(3)4/h18-20,22-23H,5-17H2,1-4H3/t18-,19-,20-/m0/s1.
What are the key properties of (2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol?
(2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol has a molecular weight of 329.57 g/mol, XLogP of 4.75, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-(dimethylamino)octadecane-3,5-diol is sourced from PubChem (CID 70692304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).