octanoic acid;tetraethylazanium;hydrobromide

C16H37BrNO2+ — CID 174863732

IUPACoctanoic acid;tetraethylazanium;hydrobromide
SMILESBr.CCCCCCCC(=O)O.CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C8H16O2.BrH/c1-5-9(6-2,7-3)8-4;1-2-3-4-5-6-7-8(9)10;/h5-8H2,1-4H3;2-7H2,1H3,(H,9,10);1H/q+1;;
InChIKeyBIKANWLQWLIPRH-UHFFFAOYSA-N
MW355.38 g/mol
LogP4.89
Rot. Bonds10

About octanoic acid;tetraethylazanium;hydrobromide

octanoic acid;tetraethylazanium;hydrobromide (PubChem CID 174863732) has the molecular formula C16H37BrNO2+ and a molecular weight of 355.38 g/mol. Its IUPAC name is octanoic acid;tetraethylazanium;hydrobromide.

Molecular Properties

Compound Nameoctanoic acid;tetraethylazanium;hydrobromide
PubChem CID174863732
Molecular FormulaC16H37BrNO2+
Molecular Weight355.38 g/mol
Exact Mass354.20
IUPAC Nameoctanoic acid;tetraethylazanium;hydrobromide
SMILESBr.CCCCCCCC(=O)O.CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C8H16O2.BrH/c1-5-9(6-2,7-3)8-4;1-2-3-4-5-6-7-8(9)10;/h5-8H2,1-4H3;2-7H2,1H3,(H,9,10);1H/q+1;;
InChIKeyBIKANWLQWLIPRH-UHFFFAOYSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of octanoic acid;tetraethylazanium;hydrobromide?
The IUPAC name of octanoic acid;tetraethylazanium;hydrobromide (CID 174863732) is octanoic acid;tetraethylazanium;hydrobromide.
What is the SMILES notation for octanoic acid;tetraethylazanium;hydrobromide?
The canonical SMILES for octanoic acid;tetraethylazanium;hydrobromide is Br.CCCCCCCC(=O)O.CC[N+](CC)(CC)CC.
What is the InChIKey of octanoic acid;tetraethylazanium;hydrobromide?
The InChIKey is BIKANWLQWLIPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N.C8H16O2.BrH/c1-5-9(6-2,7-3)8-4;1-2-3-4-5-6-7-8(9)10;/h5-8H2,1-4H3;2-7H2,1H3,(H,9,10);1H/q+1;;.
What are the key properties of octanoic acid;tetraethylazanium;hydrobromide?
octanoic acid;tetraethylazanium;hydrobromide has a molecular weight of 355.38 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octanoic acid;tetraethylazanium;hydrobromide is sourced from PubChem (CID 174863732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).