dihexylazanium acetate

C14H31NO2 — CID 44630082

IUPACdihexylazanium acetate
SMILESCC(=O)[O-].CCCCCC[NH2+]CCCCCC
InChIInChI=1S/C12H27N.C2H4O2/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-2(3)4/h13H,3-12H2,1-2H3;1H3,(H,3,4)
InChIKeyVAMSKEFYAOCCKM-UHFFFAOYSA-N
MW245.41 g/mol
LogP1.47
Rot. Bonds10

About dihexylazanium acetate

dihexylazanium acetate (PubChem CID 44630082) has the molecular formula C14H31NO2 and a molecular weight of 245.41 g/mol. Its IUPAC name is dihexylazanium acetate.

Molecular Properties

Compound Namedihexylazanium acetate
PubChem CID44630082
Molecular FormulaC14H31NO2
Molecular Weight245.41 g/mol
Exact Mass245.24
IUPAC Namedihexylazanium acetate
SMILESCC(=O)[O-].CCCCCC[NH2+]CCCCCC
InChIInChI=1S/C12H27N.C2H4O2/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-2(3)4/h13H,3-12H2,1-2H3;1H3,(H,3,4)
InChIKeyVAMSKEFYAOCCKM-UHFFFAOYSA-N
XLogP1.47
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihexylazanium acetate?
The IUPAC name of dihexylazanium acetate (CID 44630082) is dihexylazanium acetate.
What is the SMILES notation for dihexylazanium acetate?
The canonical SMILES for dihexylazanium acetate is CC(=O)[O-].CCCCCC[NH2+]CCCCCC.
What is the InChIKey of dihexylazanium acetate?
The InChIKey is VAMSKEFYAOCCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C2H4O2/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-2(3)4/h13H,3-12H2,1-2H3;1H3,(H,3,4).
What are the key properties of dihexylazanium acetate?
dihexylazanium acetate has a molecular weight of 245.41 g/mol, XLogP of 1.47, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihexylazanium acetate is sourced from PubChem (CID 44630082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).