6-decylsulfanylhexyl-hexadecyl-dimethylazanium

C34H72NS+ — CID 14625667

IUPAC6-decylsulfanylhexyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCSCCCCCCCCCC
InChIInChI=1S/C34H72NS/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-27-31-35(3,4)32-28-24-26-30-34-36-33-29-25-22-14-12-10-8-6-2/h5-34H2,1-4H3/q+1
InChIKeyWUCUCHWDIGVPOP-UHFFFAOYSA-N
MW527.02 g/mol
LogP11.98
Rot. Bonds31

About 6-decylsulfanylhexyl-hexadecyl-dimethylazanium

6-decylsulfanylhexyl-hexadecyl-dimethylazanium (PubChem CID 14625667) has the molecular formula C34H72NS+ and a molecular weight of 527.02 g/mol. Its IUPAC name is 6-decylsulfanylhexyl-hexadecyl-dimethylazanium.

Molecular Properties

Compound Name6-decylsulfanylhexyl-hexadecyl-dimethylazanium
PubChem CID14625667
Molecular FormulaC34H72NS+
Molecular Weight527.02 g/mol
Exact Mass526.54
IUPAC Name6-decylsulfanylhexyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCSCCCCCCCCCC
InChIInChI=1S/C34H72NS/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-27-31-35(3,4)32-28-24-26-30-34-36-33-29-25-22-14-12-10-8-6-2/h5-34H2,1-4H3/q+1
InChIKeyWUCUCHWDIGVPOP-UHFFFAOYSA-N
XLogP11.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 511.98
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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Frequently Asked Questions

What is the IUPAC name of 6-decylsulfanylhexyl-hexadecyl-dimethylazanium?
The IUPAC name of 6-decylsulfanylhexyl-hexadecyl-dimethylazanium (CID 14625667) is 6-decylsulfanylhexyl-hexadecyl-dimethylazanium.
What is the SMILES notation for 6-decylsulfanylhexyl-hexadecyl-dimethylazanium?
The canonical SMILES for 6-decylsulfanylhexyl-hexadecyl-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCSCCCCCCCCCC.
What is the InChIKey of 6-decylsulfanylhexyl-hexadecyl-dimethylazanium?
The InChIKey is WUCUCHWDIGVPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H72NS/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-27-31-35(3,4)32-28-24-26-30-34-36-33-29-25-22-14-12-10-8-6-2/h5-34H2,1-4H3/q+1.
What are the key properties of 6-decylsulfanylhexyl-hexadecyl-dimethylazanium?
6-decylsulfanylhexyl-hexadecyl-dimethylazanium has a molecular weight of 527.02 g/mol, XLogP of 11.98, 31 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decylsulfanylhexyl-hexadecyl-dimethylazanium is sourced from PubChem (CID 14625667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).