2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate

C21H42N2O3 — CID 3034644

IUPAC2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate
SMILESCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)
InChIKeyQGCUAFIULMNFPJ-UHFFFAOYSA-N
MW370.58 g/mol
LogP3.02
Rot. Bonds18

About 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate

2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate (PubChem CID 3034644) has the molecular formula C21H42N2O3 and a molecular weight of 370.58 g/mol. Its IUPAC name is 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate
PubChem CID3034644
Molecular FormulaC21H42N2O3
Molecular Weight370.58 g/mol
Exact Mass370.32
IUPAC Name2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate
SMILESCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)
InChIKeyQGCUAFIULMNFPJ-UHFFFAOYSA-N
XLogP3.02
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate (CID 3034644) is 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate is CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate?
The InChIKey is QGCUAFIULMNFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26).
What are the key properties of 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate?
2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate has a molecular weight of 370.58 g/mol, XLogP of 3.02, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate is sourced from PubChem (CID 3034644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).