dibutyl(dihexadecyl)azanium chloride

C40H84ClN — CID 87778770

IUPACdibutyl(dihexadecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C40H84N.ClH/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
InChIKeyLBPMESYATNLFLS-UHFFFAOYSA-M
MW614.57 g/mol
LogP11.37
Rot. Bonds36

About dibutyl(dihexadecyl)azanium chloride

dibutyl(dihexadecyl)azanium chloride (PubChem CID 87778770) has the molecular formula C40H84ClN and a molecular weight of 614.57 g/mol. Its IUPAC name is dibutyl(dihexadecyl)azanium chloride.

Molecular Properties

Compound Namedibutyl(dihexadecyl)azanium chloride
PubChem CID87778770
Molecular FormulaC40H84ClN
Molecular Weight614.57 g/mol
Exact Mass613.63
IUPAC Namedibutyl(dihexadecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C40H84N.ClH/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
InChIKeyLBPMESYATNLFLS-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 ≤ 500614.57
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(hexadecyl)azanium
CID 3083031
dibutyl(diheptyl)azanium
CID 87534229
diheptyl(dioctyl)azanium chloride
CID 87777237
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride
CID 11505983
tetradodecylazanium chloride
CID 14029864
tributyl(heptyl)azanium
CID 5003685
tetra(undecyl)azanium chloride
CID 86229497
tributyl(triacontyl)azanium
CID 153322884
bis(tetrahexylazanium);chloride;hydroxide
CID 177250603
tributyl(dodecyl)azanium bromide
CID 19858509
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(octacosyl)azanium bromide
CID 153322850

Frequently Asked Questions

What is the IUPAC name of dibutyl(dihexadecyl)azanium chloride?
The IUPAC name of dibutyl(dihexadecyl)azanium chloride (CID 87778770) is dibutyl(dihexadecyl)azanium chloride.
What is the SMILES notation for dibutyl(dihexadecyl)azanium chloride?
The canonical SMILES for dibutyl(dihexadecyl)azanium chloride is CCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of dibutyl(dihexadecyl)azanium chloride?
The InChIKey is LBPMESYATNLFLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H84N.ClH/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 chloride?
dibutyl(dihexadecyl)azanium chloride has a molecular weight of 614.57 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 chloride is sourced from PubChem (CID 87778770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).