decan-3-yl-ethyl-dihydroxyazanium chloride

C12H28ClNO2 — CID 87744232

IUPACdecan-3-yl-ethyl-dihydroxyazanium chloride
SMILESCCCCCCCC(CC)[N+](O)(O)CC.[Cl-]
InChIInChI=1S/C12H28NO2.ClH/c1-4-7-8-9-10-11-12(5-2)13(14,15)6-3;/h12,14-15H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyCCVDKHWERFDAOJ-UHFFFAOYSA-M
MW253.81 g/mol
LogP0.74
Rot. Bonds9

About decan-3-yl-ethyl-dihydroxyazanium chloride

decan-3-yl-ethyl-dihydroxyazanium chloride (PubChem CID 87744232) has the molecular formula C12H28ClNO2 and a molecular weight of 253.81 g/mol. Its IUPAC name is decan-3-yl-ethyl-dihydroxyazanium chloride.

Molecular Properties

Compound Namedecan-3-yl-ethyl-dihydroxyazanium chloride
PubChem CID87744232
Molecular FormulaC12H28ClNO2
Molecular Weight253.81 g/mol
Exact Mass253.18
IUPAC Namedecan-3-yl-ethyl-dihydroxyazanium chloride
SMILESCCCCCCCC(CC)[N+](O)(O)CC.[Cl-]
InChIInChI=1S/C12H28NO2.ClH/c1-4-7-8-9-10-11-12(5-2)13(14,15)6-3;/h12,14-15H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyCCVDKHWERFDAOJ-UHFFFAOYSA-M
XLogP0.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.81
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
dodecan-3-yl-diethyl-hydroxyazanium
CID 87744020
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
N,N-dimethyltetradecan-3-amine oxide
CID 88695896
dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
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 decan-3-yl-ethyl-dihydroxyazanium chloride?
The IUPAC name of decan-3-yl-ethyl-dihydroxyazanium chloride (CID 87744232) is decan-3-yl-ethyl-dihydroxyazanium chloride.
What is the SMILES notation for decan-3-yl-ethyl-dihydroxyazanium chloride?
The canonical SMILES for decan-3-yl-ethyl-dihydroxyazanium chloride is CCCCCCCC(CC)[N+](O)(O)CC.[Cl-].
What is the InChIKey of decan-3-yl-ethyl-dihydroxyazanium chloride?
The InChIKey is CCVDKHWERFDAOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28NO2.ClH/c1-4-7-8-9-10-11-12(5-2)13(14,15)6-3;/h12,14-15H,4-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of decan-3-yl-ethyl-dihydroxyazanium chloride?
decan-3-yl-ethyl-dihydroxyazanium chloride has a molecular weight of 253.81 g/mol, XLogP of 0.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decan-3-yl-ethyl-dihydroxyazanium chloride is sourced from PubChem (CID 87744232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).