hexyl-icosyl-dimethylazanium chloride

C28H60ClN — CID 141083999

IUPAChexyl-icosyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC.[Cl-]
InChIInChI=1S/C28H60N.ClH/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-29(3,4)27-25-10-8-6-2;/h5-28H2,1-4H3;1H/q+1;/p-1
InChIKeyUNDCPXKAPYQVJE-UHFFFAOYSA-M
MW446.25 g/mol
LogP6.69
Rot. Bonds24

About hexyl-icosyl-dimethylazanium chloride

hexyl-icosyl-dimethylazanium chloride (PubChem CID 141083999) has the molecular formula C28H60ClN and a molecular weight of 446.25 g/mol. Its IUPAC name is hexyl-icosyl-dimethylazanium chloride.

Molecular Properties

Compound Namehexyl-icosyl-dimethylazanium chloride
PubChem CID141083999
Molecular FormulaC28H60ClN
Molecular Weight446.25 g/mol
Exact Mass445.44
IUPAC Namehexyl-icosyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC.[Cl-]
InChIInChI=1S/C28H60N.ClH/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-29(3,4)27-25-10-8-6-2;/h5-28H2,1-4H3;1H/q+1;/p-1
InChIKeyUNDCPXKAPYQVJE-UHFFFAOYSA-M
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.25
LogP ≤ 56.69
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

decyl-hexyl-dimethylazanium chloride
CID 19369138
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
decyl-dimethyl-nonylazanium chloride
CID 23185420
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288

Frequently Asked Questions

What is the IUPAC name of hexyl-icosyl-dimethylazanium chloride?
The IUPAC name of hexyl-icosyl-dimethylazanium chloride (CID 141083999) is hexyl-icosyl-dimethylazanium chloride.
What is the SMILES notation for hexyl-icosyl-dimethylazanium chloride?
The canonical SMILES for hexyl-icosyl-dimethylazanium chloride is CCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC.[Cl-].
What is the InChIKey of hexyl-icosyl-dimethylazanium chloride?
The InChIKey is UNDCPXKAPYQVJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H60N.ClH/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-29(3,4)27-25-10-8-6-2;/h5-28H2,1-4H3;1H/q+1;/p-1.
What are the key properties of hexyl-icosyl-dimethylazanium chloride?
hexyl-icosyl-dimethylazanium chloride has a molecular weight of 446.25 g/mol, XLogP of 6.69, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-icosyl-dimethylazanium chloride is sourced from PubChem (CID 141083999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).