2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate

C25H51NO3 — CID 88682405

IUPAC2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate
SMILESCCCCCCCCCCCCCCCCC(O)C[N+](C)(CCCC)CC(=O)[O-]
InChIInChI=1S/C25H51NO3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)22-26(3,21-7-5-2)23-25(28)29/h24,27H,4-23H2,1-3H3
InChIKeyIJIIQNGDTDDNKG-UHFFFAOYSA-N
MW413.69 g/mol
LogP5.22
Rot. Bonds22

About 2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate

2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate (PubChem CID 88682405) has the molecular formula C25H51NO3 and a molecular weight of 413.69 g/mol. Its IUPAC name is 2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate.

Molecular Properties

Compound Name2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate
PubChem CID88682405
Molecular FormulaC25H51NO3
Molecular Weight413.69 g/mol
Exact Mass413.39
IUPAC Name2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate
SMILESCCCCCCCCCCCCCCCCC(O)C[N+](C)(CCCC)CC(=O)[O-]
InChIInChI=1S/C25H51NO3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)22-26(3,21-7-5-2)23-25(28)29/h24,27H,4-23H2,1-3H3
InChIKeyIJIIQNGDTDDNKG-UHFFFAOYSA-N
XLogP5.22
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 55.22
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

carboxymethyl-(2-hydroxyethyl)-(2-hydroxytetradecyl)-methylazanium
CID 101399726
butyl-bis(2-hydroxyhexyl)-methylazanium chloride
CID 139655613
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
propanoate;triheptyl(methyl)azanium
CID 139992270
5-hydroxyoctadecanoate
CID 126456525
potassium 3-hydroxydodecanoate
CID 171061524
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
(3S)-3-hydroxyoctanoate
CID 86308677
ethyl-(2-hydroxypentadecyl)-dimethylazanium
CID 141451685
sodium;decane-1,2-diol;acetate
CID 162338833

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate?
The IUPAC name of 2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate (CID 88682405) is 2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate.
What is the SMILES notation for 2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate?
The canonical SMILES for 2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate is CCCCCCCCCCCCCCCCC(O)C[N+](C)(CCCC)CC(=O)[O-].
What is the InChIKey of 2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate?
The InChIKey is IJIIQNGDTDDNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO3/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)22-26(3,21-7-5-2)23-25(28)29/h24,27H,4-23H2,1-3H3.
What are the key properties of 2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate?
2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate has a molecular weight of 413.69 g/mol, XLogP of 5.22, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate is sourced from PubChem (CID 88682405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).