2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate

C25H50N2O3 — CID 71465860

IUPAC2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C25H50N2O3/c1-23(2)18-15-13-11-9-7-5-6-8-10-12-14-16-19-24(28)26-20-17-21-27(3,4)22-25(29)30/h23H,5-22H2,1-4H3,(H-,26,28,29,30)
InChIKeyLMVGXBRDRZOPHA-UHFFFAOYSA-N
MW426.69 g/mol
LogP4.44
Rot. Bonds21

About 2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate

2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate (PubChem CID 71465860) has the molecular formula C25H50N2O3 and a molecular weight of 426.69 g/mol. Its IUPAC name is 2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate
PubChem CID71465860
Molecular FormulaC25H50N2O3
Molecular Weight426.69 g/mol
Exact Mass426.38
IUPAC Name2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C25H50N2O3/c1-23(2)18-15-13-11-9-7-5-6-8-10-12-14-16-19-24(28)26-20-17-21-27(3,4)22-25(29)30/h23H,5-22H2,1-4H3,(H-,26,28,29,30)
InChIKeyLMVGXBRDRZOPHA-UHFFFAOYSA-N
XLogP4.44
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 54.44
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

Lauramidopropylbetaine
CID 20280
Pendecamaine
CID 72096
Stearamidopropyl Betaine
CID 80317
Isostearamidopropyl Dimethylamine
CID 105621
Myristamidopropyl Betaine
CID 3034644
Behenamidopropyl Betaine
CID 21753393
Capramidopropyl betaine
CID 173217
(Carboxymethyl)dimethyl-3-((1-oxooctyl)amino)propylammonium hydroxide
CID 173219
Pristanoylglycine
CID 53481664
N-myristoylglycinate
CID 4060556
2-(Hexadecanoylamino)acetate
CID 4430570
(Octadecanoylamino)acetate
CID 122391303

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate (CID 71465860) is 2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate is CC(C)CCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate?
The InChIKey is LMVGXBRDRZOPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2O3/c1-23(2)18-15-13-11-9-7-5-6-8-10-12-14-16-19-24(28)26-20-17-21-27(3,4)22-25(29)30/h23H,5-22H2,1-4H3,(H-,26,28,29,30).
What are the key properties of 2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate?
2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate has a molecular weight of 426.69 g/mol, XLogP of 4.44, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-(16-methylheptadecanoylamino)propyl]azaniumyl]acetate is sourced from PubChem (CID 71465860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).