4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide

C22H47N3O2 — CID 24798240

IUPAC4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)([O-])CCCCN(C)C
InChIInChI=1S/C22H47N3O2/c1-5-6-7-8-9-10-11-12-13-17-22(26)23-18-16-21-25(4,27)20-15-14-19-24(2)3/h5-21H2,1-4H3,(H,23,26)
InChIKeyRJYSGAUJTOITDX-UHFFFAOYSA-N
MW385.64 g/mol
LogP4.70
Rot. Bonds19

About 4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide

4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide (PubChem CID 24798240) has the molecular formula C22H47N3O2 and a molecular weight of 385.64 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide
PubChem CID24798240
Molecular FormulaC22H47N3O2
Molecular Weight385.64 g/mol
Exact Mass385.37
IUPAC Name4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)([O-])CCCCN(C)C
InChIInChI=1S/C22H47N3O2/c1-5-6-7-8-9-10-11-12-13-17-22(26)23-18-16-21-25(4,27)20-15-14-19-24(2)3/h5-21H2,1-4H3,(H,23,26)
InChIKeyRJYSGAUJTOITDX-UHFFFAOYSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
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

N-[4-(dimethylamino)butyl]docosanamide
CID 87265167
N-[7-[8-(dimethylamino)octylamino]-4,7-dioxoheptyl]tetradecanamide;N,N-dimethyl-8-[[4-oxo-7-(tetradecanoylamino)heptanoyl]amino]octan-1-amine oxide
CID 158948752
6-(dimethylamino)-N-dodecylhexanamide;hydroiodide
CID 158720185
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
N-[3-(dimethylamino)propyl]octadecanamide;hydrochloride
CID 3019212
4-(dimethylamino)-N-octadecylbutanamide
CID 126689670
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
18-(dimethylamino)-N-propyloctadecanamide
CID 87286031
N-[3-(dimethylamino)propyl]octadecanamide;nitric acid
CID 71346654
N-[3-(dimethylamino)propyl]tetradecanamide;phosphoric acid
CID 71587478
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium
CID 139878263

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide?
The IUPAC name of 4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide (CID 24798240) is 4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide.
What is the SMILES notation for 4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide?
The canonical SMILES for 4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide is CCCCCCCCCCCC(=O)NCCC[N+](C)([O-])CCCCN(C)C.
What is the InChIKey of 4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide?
The InChIKey is RJYSGAUJTOITDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N3O2/c1-5-6-7-8-9-10-11-12-13-17-22(26)23-18-16-21-25(4,27)20-15-14-19-24(2)3/h5-21H2,1-4H3,(H,23,26).
What are the key properties of 4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide?
4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide has a molecular weight of 385.64 g/mol, XLogP of 4.70, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide is sourced from PubChem (CID 24798240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).