4-hexylsulfanylbutyl-dimethyl-octadecylazanium

C30H64NS+ — CID 14625665

IUPAC4-hexylsulfanylbutyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCSCCCCCC
InChIInChI=1S/C30H64NS/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(3,4)28-24-26-30-32-29-25-10-8-6-2/h5-30H2,1-4H3/q+1
InChIKeyPMURLBHBYSWZIQ-UHFFFAOYSA-N
MW470.92 g/mol
LogP10.42
Rot. Bonds27

About 4-hexylsulfanylbutyl-dimethyl-octadecylazanium

4-hexylsulfanylbutyl-dimethyl-octadecylazanium (PubChem CID 14625665) has the molecular formula C30H64NS+ and a molecular weight of 470.92 g/mol. Its IUPAC name is 4-hexylsulfanylbutyl-dimethyl-octadecylazanium.

Molecular Properties

Compound Name4-hexylsulfanylbutyl-dimethyl-octadecylazanium
PubChem CID14625665
Molecular FormulaC30H64NS+
Molecular Weight470.92 g/mol
Exact Mass470.48
IUPAC Name4-hexylsulfanylbutyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCSCCCCCC
InChIInChI=1S/C30H64NS/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(3,4)28-24-26-30-32-29-25-10-8-6-2/h5-30H2,1-4H3/q+1
InChIKeyPMURLBHBYSWZIQ-UHFFFAOYSA-N
XLogP10.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.92
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-hexylsulfanylbutyl-dimethyl-octadecylazanium?
The IUPAC name of 4-hexylsulfanylbutyl-dimethyl-octadecylazanium (CID 14625665) is 4-hexylsulfanylbutyl-dimethyl-octadecylazanium.
What is the SMILES notation for 4-hexylsulfanylbutyl-dimethyl-octadecylazanium?
The canonical SMILES for 4-hexylsulfanylbutyl-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCSCCCCCC.
What is the InChIKey of 4-hexylsulfanylbutyl-dimethyl-octadecylazanium?
The InChIKey is PMURLBHBYSWZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H64NS/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(3,4)28-24-26-30-32-29-25-10-8-6-2/h5-30H2,1-4H3/q+1.
What are the key properties of 4-hexylsulfanylbutyl-dimethyl-octadecylazanium?
4-hexylsulfanylbutyl-dimethyl-octadecylazanium has a molecular weight of 470.92 g/mol, XLogP of 10.42, 27 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfanylbutyl-dimethyl-octadecylazanium is sourced from PubChem (CID 14625665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).