3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide

C23H48N2O3 — CID 87400028

IUPAC3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]
InChIInChI=1S/C23H48N2O3/c1-4-5-6-13-17-22(26)18-14-11-9-7-8-10-12-15-19-23(27)24-20-16-21-25(2,3)28/h22,26H,4-21H2,1-3H3,(H,24,27)
InChIKeyBPWCYCIOGXUUTK-UHFFFAOYSA-N
MW400.65 g/mol
LogP5.30
Rot. Bonds20

About 3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide

3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide (PubChem CID 87400028) has the molecular formula C23H48N2O3 and a molecular weight of 400.65 g/mol. Its IUPAC name is 3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide.

Molecular Properties

Compound Name3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide
PubChem CID87400028
Molecular FormulaC23H48N2O3
Molecular Weight400.65 g/mol
Exact Mass400.37
IUPAC Name3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]
InChIInChI=1S/C23H48N2O3/c1-4-5-6-13-17-22(26)18-14-11-9-7-8-10-12-15-19-23(27)24-20-16-21-25(2,3)28/h22,26H,4-21H2,1-3H3,(H,24,27)
InChIKeyBPWCYCIOGXUUTK-UHFFFAOYSA-N
XLogP5.30
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-N-octadecyloctadecanamide
CID 57160535
7-hydroxy-N-[2-(7-hydroxyoctadecanoylamino)ethyl]octadecanamide
CID 57266771
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
N-(16-hydroxyoctadecyl)decanamide
CID 90886549
3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium
CID 91586213
[3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium
CID 102402132
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
12-hydroxy-N-(2-hydroxyhexyl)octadecanamide
CID 22735081
N-(4,4-dihydroxybutyl)decanamide
CID 163472337
[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium
CID 89293221

Frequently Asked Questions

What is the IUPAC name of 3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide?
The IUPAC name of 3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide (CID 87400028) is 3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide.
What is the SMILES notation for 3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide?
The canonical SMILES for 3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide is CCCCCCC(O)CCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-].
What is the InChIKey of 3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide?
The InChIKey is BPWCYCIOGXUUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2O3/c1-4-5-6-13-17-22(26)18-14-11-9-7-8-10-12-15-19-23(27)24-20-16-21-25(2,3)28/h22,26H,4-21H2,1-3H3,(H,24,27).
What are the key properties of 3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide?
3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide has a molecular weight of 400.65 g/mol, XLogP of 5.30, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide is sourced from PubChem (CID 87400028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).