dibutyl(dihexadecyl)azanium bromide

C40H84BrN — CID 87776722

IUPACdibutyl(dihexadecyl)azanium bromide
SMILESCCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C40H84N.BrH/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37-11-7-3,38-12-8-4)40-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2;/h5-40H2,1-4H3;1H/q+1;/p-1
InChIKeyMSZADKDXRFVUCW-UHFFFAOYSA-M
MW659.02 g/mol
LogP11.37
Rot. Bonds36

About dibutyl(dihexadecyl)azanium bromide

dibutyl(dihexadecyl)azanium bromide (PubChem CID 87776722) has the molecular formula C40H84BrN and a molecular weight of 659.02 g/mol. Its IUPAC name is dibutyl(dihexadecyl)azanium bromide.

Molecular Properties

Compound Namedibutyl(dihexadecyl)azanium bromide
PubChem CID87776722
Molecular FormulaC40H84BrN
Molecular Weight659.02 g/mol
Exact Mass657.58
IUPAC Namedibutyl(dihexadecyl)azanium bromide
SMILESCCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C40H84N.BrH/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37-11-7-3,38-12-8-4)40-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2;/h5-40H2,1-4H3;1H/q+1;/p-1
InChIKeyMSZADKDXRFVUCW-UHFFFAOYSA-M
XLogP11.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.02
LogP ≤ 511.37
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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Related Compounds

tributyl(dodecyl)azanium bromide
CID 19858509
tributyl(octacosyl)azanium bromide
CID 153322850
tributyl(hexadecyl)azanium
CID 3083031
dodecyl(tripentyl)azanium bromide
CID 87778568
dibutyl(diheptyl)azanium
CID 87534229
tris(trihexyl(tetradecyl)azanium);tribromide
CID 170566569
bis(tetrahexylazanium) dibromide
CID 172733751
tributyl(heptyl)azanium
CID 5003685
tributyl(triacontyl)azanium
CID 153322884
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281

Frequently Asked Questions

What is the IUPAC name of dibutyl(dihexadecyl)azanium bromide?
The IUPAC name of dibutyl(dihexadecyl)azanium bromide (CID 87776722) is dibutyl(dihexadecyl)azanium bromide.
What is the SMILES notation for dibutyl(dihexadecyl)azanium bromide?
The canonical SMILES for dibutyl(dihexadecyl)azanium bromide is CCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of dibutyl(dihexadecyl)azanium bromide?
The InChIKey is MSZADKDXRFVUCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H84N.BrH/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37-11-7-3,38-12-8-4)40-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2;/h5-40H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dibutyl(dihexadecyl)azanium bromide?
dibutyl(dihexadecyl)azanium bromide has a molecular weight of 659.02 g/mol, XLogP of 11.37, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl(dihexadecyl)azanium bromide is sourced from PubChem (CID 87776722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).