dodecan-3-yl-diethyl-hydroxyazanium

C16H36NO+ — CID 87744020

IUPACdodecan-3-yl-diethyl-hydroxyazanium
SMILESCCCCCCCCCC(CC)[N+](O)(CC)CC
InChIInChI=1S/C16H36NO/c1-5-9-10-11-12-13-14-15-16(6-2)17(18,7-3)8-4/h16,18H,5-15H2,1-4H3/q+1
InChIKeyPXUIQRPMRNUTPM-UHFFFAOYSA-N
MW258.47 g/mol
LogP5.15
Rot. Bonds12

About dodecan-3-yl-diethyl-hydroxyazanium

dodecan-3-yl-diethyl-hydroxyazanium (PubChem CID 87744020) has the molecular formula C16H36NO+ and a molecular weight of 258.47 g/mol. Its IUPAC name is dodecan-3-yl-diethyl-hydroxyazanium.

Molecular Properties

Compound Namedodecan-3-yl-diethyl-hydroxyazanium
PubChem CID87744020
Molecular FormulaC16H36NO+
Molecular Weight258.47 g/mol
Exact Mass258.28
IUPAC Namedodecan-3-yl-diethyl-hydroxyazanium
SMILESCCCCCCCCCC(CC)[N+](O)(CC)CC
InChIInChI=1S/C16H36NO/c1-5-9-10-11-12-13-14-15-16(6-2)17(18,7-3)8-4/h16,18H,5-15H2,1-4H3/q+1
InChIKeyPXUIQRPMRNUTPM-UHFFFAOYSA-N
XLogP5.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.47
LogP ≤ 55.15
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-icosan-3-ylazanium chloride
CID 87744322
diethyl-hydroxy-tetradecan-3-ylazanium chloride
CID 87744694
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
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
nonacosane-14,15-diol
CID 91509633

Frequently Asked Questions

What is the IUPAC name of dodecan-3-yl-diethyl-hydroxyazanium?
The IUPAC name of dodecan-3-yl-diethyl-hydroxyazanium (CID 87744020) is dodecan-3-yl-diethyl-hydroxyazanium.
What is the SMILES notation for dodecan-3-yl-diethyl-hydroxyazanium?
The canonical SMILES for dodecan-3-yl-diethyl-hydroxyazanium is CCCCCCCCCC(CC)[N+](O)(CC)CC.
What is the InChIKey of dodecan-3-yl-diethyl-hydroxyazanium?
The InChIKey is PXUIQRPMRNUTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36NO/c1-5-9-10-11-12-13-14-15-16(6-2)17(18,7-3)8-4/h16,18H,5-15H2,1-4H3/q+1.
What are the key properties of dodecan-3-yl-diethyl-hydroxyazanium?
dodecan-3-yl-diethyl-hydroxyazanium has a molecular weight of 258.47 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-3-yl-diethyl-hydroxyazanium is sourced from PubChem (CID 87744020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).