icosan-2-yl(trimethyl)azanium acetate

C25H53NO2 — CID 21393142

IUPACicosan-2-yl(trimethyl)azanium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCCCCCCCCC(C)[N+](C)(C)C
InChIInChI=1S/C23H50N.C2H4O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2)24(3,4)5;1-2(3)4/h23H,6-22H2,1-5H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyGQHWBIRKQZVMBH-UHFFFAOYSA-M
MW399.70 g/mol
LogP6.49
Rot. Bonds18

About icosan-2-yl(trimethyl)azanium acetate

icosan-2-yl(trimethyl)azanium acetate (PubChem CID 21393142) has the molecular formula C25H53NO2 and a molecular weight of 399.70 g/mol. Its IUPAC name is icosan-2-yl(trimethyl)azanium acetate.

Molecular Properties

Compound Nameicosan-2-yl(trimethyl)azanium acetate
PubChem CID21393142
Molecular FormulaC25H53NO2
Molecular Weight399.70 g/mol
Exact Mass399.41
IUPAC Nameicosan-2-yl(trimethyl)azanium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCCCCCCCCC(C)[N+](C)(C)C
InChIInChI=1S/C23H50N.C2H4O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2)24(3,4)5;1-2(3)4/h23H,6-22H2,1-5H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyGQHWBIRKQZVMBH-UHFFFAOYSA-M
XLogP6.49
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.70
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 icosan-2-yl(trimethyl)azanium acetate?
The IUPAC name of icosan-2-yl(trimethyl)azanium acetate (CID 21393142) is icosan-2-yl(trimethyl)azanium acetate.
What is the SMILES notation for icosan-2-yl(trimethyl)azanium acetate?
The canonical SMILES for icosan-2-yl(trimethyl)azanium acetate is CC(=O)[O-].CCCCCCCCCCCCCCCCCCC(C)[N+](C)(C)C.
What is the InChIKey of icosan-2-yl(trimethyl)azanium acetate?
The InChIKey is GQHWBIRKQZVMBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H50N.C2H4O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2)24(3,4)5;1-2(3)4/h23H,6-22H2,1-5H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of icosan-2-yl(trimethyl)azanium acetate?
icosan-2-yl(trimethyl)azanium acetate has a molecular weight of 399.70 g/mol, XLogP of 6.49, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-2-yl(trimethyl)azanium acetate is sourced from PubChem (CID 21393142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).