2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate

C21H44N2O3 — CID 123524087

IUPAC2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate
SMILESCCCCCCCCCCCCC(CC[N+](CC)(CC)CC(=O)[O-])NO
InChIInChI=1S/C21H44N2O3/c1-4-7-8-9-10-11-12-13-14-15-16-20(22-26)17-18-23(5-2,6-3)19-21(24)25/h20,22,26H,4-19H2,1-3H3
InChIKeyJDCCBIUACQDLAG-UHFFFAOYSA-N
MW372.59 g/mol
LogP3.64
Rot. Bonds19

About 2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate

2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate (PubChem CID 123524087) has the molecular formula C21H44N2O3 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate
PubChem CID123524087
Molecular FormulaC21H44N2O3
Molecular Weight372.59 g/mol
Exact Mass372.34
IUPAC Name2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate
SMILESCCCCCCCCCCCCC(CC[N+](CC)(CC)CC(=O)[O-])NO
InChIInChI=1S/C21H44N2O3/c1-4-7-8-9-10-11-12-13-14-15-16-20(22-26)17-18-23(5-2,6-3)19-21(24)25/h20,22,26H,4-19H2,1-3H3
InChIKeyJDCCBIUACQDLAG-UHFFFAOYSA-N
XLogP3.64
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carboxymethyl-diethyl-[3-(hydroxyamino)pentadecyl]azanium
CID 90268615
2-[butyl-(2-hydroxyoctadecyl)-methylazaniumyl]acetate
CID 88682405
5-[diethyl(hexadecyl)azaniumyl]pentanoate
CID 88739288
bis(didodecyl(diethyl)azanium);hexanedioate
CID 139963461
3-[diethyl(hexadecyl)azaniumyl]propanoate
CID 18764665
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium
CID 141026004
trimethyl(undecyl)azanium acetate
CID 174998472
zinc;hexane;diacetate
CID 174575867
N-pentadecan-4-ylacetamide
CID 87419548
3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate
CID 177467264
bis(butyl(triethyl)azanium);carbonate
CID 87364297

Frequently Asked Questions

What is the IUPAC name of 2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate?
The IUPAC name of 2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate (CID 123524087) is 2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate.
What is the SMILES notation for 2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate?
The canonical SMILES for 2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate is CCCCCCCCCCCCC(CC[N+](CC)(CC)CC(=O)[O-])NO.
What is the InChIKey of 2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate?
The InChIKey is JDCCBIUACQDLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2O3/c1-4-7-8-9-10-11-12-13-14-15-16-20(22-26)17-18-23(5-2,6-3)19-21(24)25/h20,22,26H,4-19H2,1-3H3.
What are the key properties of 2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate?
2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate has a molecular weight of 372.59 g/mol, XLogP of 3.64, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethyl-[3-(hydroxyamino)pentadecyl]azaniumyl]acetate is sourced from PubChem (CID 123524087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).