diethyl-hydroxy-icosan-3-ylazanium chloride

C24H52ClNO — CID 87744322

IUPACdiethyl-hydroxy-icosan-3-ylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC(CC)[N+](O)(CC)CC.[Cl-]
InChIInChI=1S/C24H52NO.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(6-2)25(26,7-3)8-4;/h24,26H,5-23H2,1-4H3;1H/q+1;/p-1
InChIKeyKJKJAYROWGTMCN-UHFFFAOYSA-M
MW406.14 g/mol
LogP5.28
Rot. Bonds20

About diethyl-hydroxy-icosan-3-ylazanium chloride

diethyl-hydroxy-icosan-3-ylazanium chloride (PubChem CID 87744322) has the molecular formula C24H52ClNO and a molecular weight of 406.14 g/mol. Its IUPAC name is diethyl-hydroxy-icosan-3-ylazanium chloride.

Molecular Properties

Compound Namediethyl-hydroxy-icosan-3-ylazanium chloride
PubChem CID87744322
Molecular FormulaC24H52ClNO
Molecular Weight406.14 g/mol
Exact Mass405.37
IUPAC Namediethyl-hydroxy-icosan-3-ylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC(CC)[N+](O)(CC)CC.[Cl-]
InChIInChI=1S/C24H52NO.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(6-2)25(26,7-3)8-4;/h24,26H,5-23H2,1-4H3;1H/q+1;/p-1
InChIKeyKJKJAYROWGTMCN-UHFFFAOYSA-M
XLogP5.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.14
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

diethyl-hydroxy-tetradecan-3-ylazanium chloride
CID 87744694
dodecan-3-yl-diethyl-hydroxyazanium
CID 87744020
decan-3-yl-ethyl-dihydroxyazanium chloride
CID 87744232
hydroxy-dimethyl-tetradecan-3-ylazanium
CID 87744782
docosan-3-yl(trimethyl)azanium chloride
CID 87279743
dimethyl-di(octan-3-yl)azanium
CID 155126039
trimethyl(octadecan-9-yl)azanium chloride
CID 86184812
tris-decyl(dodecan-3-yl)azanium
CID 157450387
dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
N,N-dimethyltetradecan-3-amine oxide
CID 88695896
ethyl-dimethyl-octadecan-9-ylazanium
CID 21324513
2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium
CID 22993215

Frequently Asked Questions

What is the IUPAC name of diethyl-hydroxy-icosan-3-ylazanium chloride?
The IUPAC name of diethyl-hydroxy-icosan-3-ylazanium chloride (CID 87744322) is diethyl-hydroxy-icosan-3-ylazanium chloride.
What is the SMILES notation for diethyl-hydroxy-icosan-3-ylazanium chloride?
The canonical SMILES for diethyl-hydroxy-icosan-3-ylazanium chloride is CCCCCCCCCCCCCCCCCC(CC)[N+](O)(CC)CC.[Cl-].
What is the InChIKey of diethyl-hydroxy-icosan-3-ylazanium chloride?
The InChIKey is KJKJAYROWGTMCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H52NO.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(6-2)25(26,7-3)8-4;/h24,26H,5-23H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-hydroxy-icosan-3-ylazanium chloride?
diethyl-hydroxy-icosan-3-ylazanium chloride has a molecular weight of 406.14 g/mol, XLogP of 5.28, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-hydroxy-icosan-3-ylazanium chloride is sourced from PubChem (CID 87744322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).