2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate

C19H38N2O3 — CID 20280

IUPAC2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)
InChIKeyMRUAUOIMASANKQ-UHFFFAOYSA-N
MW342.52 g/mol
LogP2.24
Rot. Bonds16

About 2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate

2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate (PubChem CID 20280) has the molecular formula C19H38N2O3 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate
PubChem CID20280
Molecular FormulaC19H38N2O3
Molecular Weight342.52 g/mol
Exact Mass342.29
IUPAC Name2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)
InChIKeyMRUAUOIMASANKQ-UHFFFAOYSA-N
XLogP2.24
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Palmitoylglycine
CID 151008
Capryloyl Glycine
CID 84290
Myristoyl Sarcosine
CID 104234
Lauramidopropyl Dimethylamine
CID 51392
Stearamidopropyl Dimethylamine
CID 62109
Myristamidopropyl Dimethylamine
CID 170759
Stearoyl Sarcosine
CID 67339
N-Myristoylglycine
CID 72348
Pendecamaine
CID 72096
Stearamidopropyl Betaine
CID 80317
N-Stearoyl glycine
CID 95070
Palmitamidopropyl Dimethylamine
CID 38313

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate (CID 20280) is 2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate is CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate?
The InChIKey is MRUAUOIMASANKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24).
What are the key properties of 2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate?
2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate has a molecular weight of 342.52 g/mol, XLogP of 2.24, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 20280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).