18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide

C25H50N2O3 — CID 139721151

IUPAC18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide
SMILES[2H]CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N(CC)CC
InChIInChI=1S/C25H50N2O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(29)26-23(22-28)25(30)27(5-2)6-3/h23,28H,4-22H2,1-3H3,(H,26,29)/t23-/m0/s1/i1D
InChIKeyPAVVTZGKDFHWFK-JGSNDIRNSA-N
MW427.69 g/mol
LogP5.59
Rot. Bonds22

About 18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide

18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide (PubChem CID 139721151) has the molecular formula C25H50N2O3 and a molecular weight of 427.69 g/mol. Its IUPAC name is 18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide.

Molecular Properties

Compound Name18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide
PubChem CID139721151
Molecular FormulaC25H50N2O3
Molecular Weight427.69 g/mol
Exact Mass427.39
IUPAC Name18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide
SMILES[2H]CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N(CC)CC
InChIInChI=1S/C25H50N2O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(29)26-23(22-28)25(30)27(5-2)6-3/h23,28H,4-22H2,1-3H3,(H,26,29)/t23-/m0/s1/i1D
InChIKeyPAVVTZGKDFHWFK-JGSNDIRNSA-N
XLogP5.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.69
LogP ≤ 55.59
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 18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide?
The IUPAC name of 18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide (CID 139721151) is 18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide.
What is the SMILES notation for 18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide?
The canonical SMILES for 18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide is [2H]CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N(CC)CC.
What is the InChIKey of 18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide?
The InChIKey is PAVVTZGKDFHWFK-JGSNDIRNSA-N. The full InChI is InChI=1S/C25H50N2O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(29)26-23(22-28)25(30)27(5-2)6-3/h23,28H,4-22H2,1-3H3,(H,26,29)/t23-/m0/s1/i1D.
What are the key properties of 18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide?
18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide has a molecular weight of 427.69 g/mol, XLogP of 5.59, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-deuterio-N-[(2S)-1-(diethylamino)-3-hydroxy-1-oxopropan-2-yl]octadecanamide is sourced from PubChem (CID 139721151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).