dec-9-enyl-(2-hydroxybutyl)-dimethylazanium

C16H34NO+ — CID 118880530

IUPACdec-9-enyl-(2-hydroxybutyl)-dimethylazanium
SMILESC=CCCCCCCCC[N+](C)(C)CC(O)CC
InChIInChI=1S/C16H34NO/c1-5-7-8-9-10-11-12-13-14-17(3,4)15-16(18)6-2/h5,16,18H,1,6-15H2,2-4H3/q+1
InChIKeyCVKMYJNGPCYAGQ-UHFFFAOYSA-N
MW256.45 g/mol
LogP3.75
Rot. Bonds12

About dec-9-enyl-(2-hydroxybutyl)-dimethylazanium

dec-9-enyl-(2-hydroxybutyl)-dimethylazanium (PubChem CID 118880530) has the molecular formula C16H34NO+ and a molecular weight of 256.45 g/mol. Its IUPAC name is dec-9-enyl-(2-hydroxybutyl)-dimethylazanium.

Molecular Properties

Compound Namedec-9-enyl-(2-hydroxybutyl)-dimethylazanium
PubChem CID118880530
Molecular FormulaC16H34NO+
Molecular Weight256.45 g/mol
Exact Mass256.26
IUPAC Namedec-9-enyl-(2-hydroxybutyl)-dimethylazanium
SMILESC=CCCCCCCCC[N+](C)(C)CC(O)CC
InChIInChI=1S/C16H34NO/c1-5-7-8-9-10-11-12-13-14-17(3,4)15-16(18)6-2/h5,16,18H,1,6-15H2,2-4H3/q+1
InChIKeyCVKMYJNGPCYAGQ-UHFFFAOYSA-N
XLogP3.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dec-9-enyl-(2-hydroxybutyl)-dimethylazanium?
The IUPAC name of dec-9-enyl-(2-hydroxybutyl)-dimethylazanium (CID 118880530) is dec-9-enyl-(2-hydroxybutyl)-dimethylazanium.
What is the SMILES notation for dec-9-enyl-(2-hydroxybutyl)-dimethylazanium?
The canonical SMILES for dec-9-enyl-(2-hydroxybutyl)-dimethylazanium is C=CCCCCCCCC[N+](C)(C)CC(O)CC.
What is the InChIKey of dec-9-enyl-(2-hydroxybutyl)-dimethylazanium?
The InChIKey is CVKMYJNGPCYAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34NO/c1-5-7-8-9-10-11-12-13-14-17(3,4)15-16(18)6-2/h5,16,18H,1,6-15H2,2-4H3/q+1.
What are the key properties of dec-9-enyl-(2-hydroxybutyl)-dimethylazanium?
dec-9-enyl-(2-hydroxybutyl)-dimethylazanium has a molecular weight of 256.45 g/mol, XLogP of 3.75, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dec-9-enyl-(2-hydroxybutyl)-dimethylazanium is sourced from PubChem (CID 118880530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).