N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide

C23H47NO4 — CID 54254938

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide
SMILESCCCCCCCCCCCCCCCCC(C)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C23H47NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)22(28)24-23(18-25,19-26)20-27/h21,25-27H,3-20H2,1-2H3,(H,24,28)
InChIKeyQZJHNQNTKPOFST-UHFFFAOYSA-N
MW401.63 g/mol
LogP4.33
Rot. Bonds20

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide (PubChem CID 54254938) has the molecular formula C23H47NO4 and a molecular weight of 401.63 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide
PubChem CID54254938
Molecular FormulaC23H47NO4
Molecular Weight401.63 g/mol
Exact Mass401.35
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide
SMILESCCCCCCCCCCCCCCCCC(C)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C23H47NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)22(28)24-23(18-25,19-26)20-27/h21,25-27H,3-20H2,1-2H3,(H,24,28)
InChIKeyQZJHNQNTKPOFST-UHFFFAOYSA-N
XLogP4.33
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.63
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide (CID 54254938) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide is CCCCCCCCCCCCCCCCC(C)C(=O)NC(CO)(CO)CO.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide?
The InChIKey is QZJHNQNTKPOFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)22(28)24-23(18-25,19-26)20-27/h21,25-27H,3-20H2,1-2H3,(H,24,28).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide has a molecular weight of 401.63 g/mol, XLogP of 4.33, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methyloctadecanamide is sourced from PubChem (CID 54254938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).