hexadecyl-diphenyl-propylazanium chloride

C31H50ClN — CID 70520322

IUPAChexadecyl-diphenyl-propylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](CCC)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C31H50N.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23-29-32(28-4-2,30-24-19-17-20-25-30)31-26-21-18-22-27-31;/h17-22,24-27H,3-16,23,28-29H2,1-2H3;1H/q+1;/p-1
InChIKeyFDDFCBXXAACAKU-UHFFFAOYSA-M
MW472.20 g/mol
LogP7.22
Rot. Bonds19

About hexadecyl-diphenyl-propylazanium chloride

hexadecyl-diphenyl-propylazanium chloride (PubChem CID 70520322) has the molecular formula C31H50ClN and a molecular weight of 472.20 g/mol. Its IUPAC name is hexadecyl-diphenyl-propylazanium chloride.

Molecular Properties

Compound Namehexadecyl-diphenyl-propylazanium chloride
PubChem CID70520322
Molecular FormulaC31H50ClN
Molecular Weight472.20 g/mol
Exact Mass471.36
IUPAC Namehexadecyl-diphenyl-propylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](CCC)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C31H50N.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23-29-32(28-4-2,30-24-19-17-20-25-30)31-26-21-18-22-27-31;/h17-22,24-27H,3-16,23,28-29H2,1-2H3;1H/q+1;/p-1
InChIKeyFDDFCBXXAACAKU-UHFFFAOYSA-M
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.20
LogP ≤ 57.22
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

dihexyl(diphenyl)azanium
CID 18362526
diheptyl(diphenyl)azanium iodide
CID 69308025
dihexyl(diphenyl)azanium iodide
CID 69305411
heptyl-nonyl-diphenylazanium hydroxide
CID 175510166
dioctyl(diphenyl)azanium bromide
CID 69327421
dibutyl(diphenyl)azanium chloride
CID 69306107
methyl-dioctadecyl-phenylazanium chloride
CID 157489990
ethyl-octadecyl-diphenylazanium
CID 54523156
ethyl-icosyl-diphenylazanium hydroxide
CID 70584575
methyl-phenyl-di(tridecyl)azanium
CID 90292596
dodecyl-diethyl-phenylazanium chloride
CID 70521087
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741

Frequently Asked Questions

What is the IUPAC name of hexadecyl-diphenyl-propylazanium chloride?
The IUPAC name of hexadecyl-diphenyl-propylazanium chloride (CID 70520322) is hexadecyl-diphenyl-propylazanium chloride.
What is the SMILES notation for hexadecyl-diphenyl-propylazanium chloride?
The canonical SMILES for hexadecyl-diphenyl-propylazanium chloride is CCCCCCCCCCCCCCCC[N+](CCC)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of hexadecyl-diphenyl-propylazanium chloride?
The InChIKey is FDDFCBXXAACAKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H50N.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23-29-32(28-4-2,30-24-19-17-20-25-30)31-26-21-18-22-27-31;/h17-22,24-27H,3-16,23,28-29H2,1-2H3;1H/q+1;/p-1.
What are the key properties of hexadecyl-diphenyl-propylazanium chloride?
hexadecyl-diphenyl-propylazanium chloride has a molecular weight of 472.20 g/mol, XLogP of 7.22, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-diphenyl-propylazanium chloride is sourced from PubChem (CID 70520322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).