hexatriacontyl-hexyl-dimethylazanium

C44H92N+ — CID 141487817

IUPAChexatriacontyl-hexyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC
InChIInChI=1S/C44H92N/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-45(3,4)43-41-10-8-6-2/h5-44H2,1-4H3/q+1
InChIKeyKNWJNQGKOFYJNO-UHFFFAOYSA-N
MW635.23 g/mol
LogP15.93
Rot. Bonds40

About hexatriacontyl-hexyl-dimethylazanium

hexatriacontyl-hexyl-dimethylazanium (PubChem CID 141487817) has the molecular formula C44H92N+ and a molecular weight of 635.23 g/mol. Its IUPAC name is hexatriacontyl-hexyl-dimethylazanium.

Molecular Properties

Compound Namehexatriacontyl-hexyl-dimethylazanium
PubChem CID141487817
Molecular FormulaC44H92N+
Molecular Weight635.23 g/mol
Exact Mass634.72
IUPAC Namehexatriacontyl-hexyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC
InChIInChI=1S/C44H92N/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-45(3,4)43-41-10-8-6-2/h5-44H2,1-4H3/q+1
InChIKeyKNWJNQGKOFYJNO-UHFFFAOYSA-N
XLogP15.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.23
LogP ≤ 515.93
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

dodecyl-dimethyl-undecylazanium
CID 21491028
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
decyl-heptadecyl-dimethylazanium
CID 22158969
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
dimethyl-pentyl-tridecylazanium
CID 160884159
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413

Frequently Asked Questions

What is the IUPAC name of hexatriacontyl-hexyl-dimethylazanium?
The IUPAC name of hexatriacontyl-hexyl-dimethylazanium (CID 141487817) is hexatriacontyl-hexyl-dimethylazanium.
What is the SMILES notation for hexatriacontyl-hexyl-dimethylazanium?
The canonical SMILES for hexatriacontyl-hexyl-dimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC.
What is the InChIKey of hexatriacontyl-hexyl-dimethylazanium?
The InChIKey is KNWJNQGKOFYJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H92N/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-45(3,4)43-41-10-8-6-2/h5-44H2,1-4H3/q+1.
What are the key properties of hexatriacontyl-hexyl-dimethylazanium?
hexatriacontyl-hexyl-dimethylazanium has a molecular weight of 635.23 g/mol, XLogP of 15.93, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexatriacontyl-hexyl-dimethylazanium is sourced from PubChem (CID 141487817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).