icosyl-dimethyl-(3-methylbutyl)azanium

C27H58N+ — CID 158632854

IUPACicosyl-dimethyl-(3-methylbutyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC(C)C
InChIInChI=1S/C27H58N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(4,5)26-24-27(2)3/h27H,6-26H2,1-5H3/q+1
InChIKeyCIKCZDAQSMJJNN-UHFFFAOYSA-N
MW396.77 g/mol
LogP9.15
Rot. Bonds22

About icosyl-dimethyl-(3-methylbutyl)azanium

icosyl-dimethyl-(3-methylbutyl)azanium (PubChem CID 158632854) has the molecular formula C27H58N+ and a molecular weight of 396.77 g/mol. Its IUPAC name is icosyl-dimethyl-(3-methylbutyl)azanium.

Molecular Properties

Compound Nameicosyl-dimethyl-(3-methylbutyl)azanium
PubChem CID158632854
Molecular FormulaC27H58N+
Molecular Weight396.77 g/mol
Exact Mass396.46
IUPAC Nameicosyl-dimethyl-(3-methylbutyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC(C)C
InChIInChI=1S/C27H58N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(4,5)26-24-27(2)3/h27H,6-26H2,1-5H3/q+1
InChIKeyCIKCZDAQSMJJNN-UHFFFAOYSA-N
XLogP9.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.77
LogP ≤ 59.15
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

hexadecyl-dimethyl-(5-methylhexyl)azanium
CID 160742680
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
dodecyl-dimethyl-undecylazanium
CID 21491028
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
dimethyl-pentyl-tridecylazanium
CID 160884159

Frequently Asked Questions

What is the IUPAC name of icosyl-dimethyl-(3-methylbutyl)azanium?
The IUPAC name of icosyl-dimethyl-(3-methylbutyl)azanium (CID 158632854) is icosyl-dimethyl-(3-methylbutyl)azanium.
What is the SMILES notation for icosyl-dimethyl-(3-methylbutyl)azanium?
The canonical SMILES for icosyl-dimethyl-(3-methylbutyl)azanium is CCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC(C)C.
What is the InChIKey of icosyl-dimethyl-(3-methylbutyl)azanium?
The InChIKey is CIKCZDAQSMJJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(4,5)26-24-27(2)3/h27H,6-26H2,1-5H3/q+1.
What are the key properties of icosyl-dimethyl-(3-methylbutyl)azanium?
icosyl-dimethyl-(3-methylbutyl)azanium has a molecular weight of 396.77 g/mol, XLogP of 9.15, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl-dimethyl-(3-methylbutyl)azanium is sourced from PubChem (CID 158632854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).