decyl-(2-hydroxyethyl)-dimethylazanium benzoate

C21H37NO3 — CID 171342771

IUPACdecyl-(2-hydroxyethyl)-dimethylazanium benzoate
SMILESCCCCCCCCCC[N+](C)(C)CCO.O=C([O-])c1ccccc1
InChIInChI=1S/C14H32NO.C7H6O2/c1-4-5-6-7-8-9-10-11-12-15(2,3)13-14-16;8-7(9)6-4-2-1-3-5-6/h16H,4-14H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyICZNNAGQYRRXMY-UHFFFAOYSA-M
MW351.53 g/mol
LogP3.25
Rot. Bonds12

About decyl-(2-hydroxyethyl)-dimethylazanium benzoate

decyl-(2-hydroxyethyl)-dimethylazanium benzoate (PubChem CID 171342771) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is decyl-(2-hydroxyethyl)-dimethylazanium benzoate.

Molecular Properties

Compound Namedecyl-(2-hydroxyethyl)-dimethylazanium benzoate
PubChem CID171342771
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Namedecyl-(2-hydroxyethyl)-dimethylazanium benzoate
SMILESCCCCCCCCCC[N+](C)(C)CCO.O=C([O-])c1ccccc1
InChIInChI=1S/C14H32NO.C7H6O2/c1-4-5-6-7-8-9-10-11-12-15(2,3)13-14-16;8-7(9)6-4-2-1-3-5-6/h16H,4-14H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyICZNNAGQYRRXMY-UHFFFAOYSA-M
XLogP3.25
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of decyl-(2-hydroxyethyl)-dimethylazanium benzoate?
The IUPAC name of decyl-(2-hydroxyethyl)-dimethylazanium benzoate (CID 171342771) is decyl-(2-hydroxyethyl)-dimethylazanium benzoate.
What is the SMILES notation for decyl-(2-hydroxyethyl)-dimethylazanium benzoate?
The canonical SMILES for decyl-(2-hydroxyethyl)-dimethylazanium benzoate is CCCCCCCCCC[N+](C)(C)CCO.O=C([O-])c1ccccc1.
What is the InChIKey of decyl-(2-hydroxyethyl)-dimethylazanium benzoate?
The InChIKey is ICZNNAGQYRRXMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H32NO.C7H6O2/c1-4-5-6-7-8-9-10-11-12-15(2,3)13-14-16;8-7(9)6-4-2-1-3-5-6/h16H,4-14H2,1-3H3;1-5H,(H,8,9)/q+1;/p-1.
What are the key properties of decyl-(2-hydroxyethyl)-dimethylazanium benzoate?
decyl-(2-hydroxyethyl)-dimethylazanium benzoate has a molecular weight of 351.53 g/mol, XLogP of 3.25, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-(2-hydroxyethyl)-dimethylazanium benzoate is sourced from PubChem (CID 171342771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).