tetraoctylazanium bromide

C32H68BrN — CID 2734117

IUPACtetraoctylazanium bromide
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChIInChI=1S/C32H68N.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
InChIKeyQBVXKDJEZKEASM-UHFFFAOYSA-M
MW546.81 g/mol
LogP8.25
Rot. Bonds28

About tetraoctylazanium bromide

tetraoctylazanium bromide (PubChem CID 2734117) has the molecular formula C32H68BrN and a molecular weight of 546.81 g/mol. Its IUPAC name is tetraoctylazanium bromide.

Molecular Properties

Compound Nametetraoctylazanium bromide
PubChem CID2734117
Molecular FormulaC32H68BrN
Molecular Weight546.81 g/mol
Exact Mass545.45
IUPAC Nametetraoctylazanium bromide
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChIInChI=1S/C32H68N.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
InChIKeyQBVXKDJEZKEASM-UHFFFAOYSA-M
XLogP8.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.81
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 tetraoctylazanium bromide?
The IUPAC name of tetraoctylazanium bromide (CID 2734117) is tetraoctylazanium bromide.
What is the SMILES notation for tetraoctylazanium bromide?
The canonical SMILES for tetraoctylazanium bromide is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-].
What is the InChIKey of tetraoctylazanium bromide?
The InChIKey is QBVXKDJEZKEASM-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H68N.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tetraoctylazanium bromide?
tetraoctylazanium bromide has a molecular weight of 546.81 g/mol, XLogP of 8.25, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetraoctylazanium bromide is sourced from PubChem (CID 2734117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).