(4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium

C22H28NS+ — CID 20764952

IUPAC(4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium
SMILESC=Cc1ccc(CSCC[N+](C)(C)Cc2ccc(C=C)cc2)cc1
InChIInChI=1S/C22H28NS/c1-5-19-7-11-21(12-8-19)17-23(3,4)15-16-24-18-22-13-9-20(6-2)10-14-22/h5-14H,1-2,15-18H2,3-4H3/q+1
InChIKeyIFSOJISQUDEMGV-UHFFFAOYSA-N
MW338.54 g/mol
LogP5.48
Rot. Bonds9

About (4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium

(4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium (PubChem CID 20764952) has the molecular formula C22H28NS+ and a molecular weight of 338.54 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium
PubChem CID20764952
Molecular FormulaC22H28NS+
Molecular Weight338.54 g/mol
Exact Mass338.19
IUPAC Name(4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium
SMILESC=Cc1ccc(CSCC[N+](C)(C)Cc2ccc(C=C)cc2)cc1
InChIInChI=1S/C22H28NS/c1-5-19-7-11-21(12-8-19)17-23(3,4)15-16-24-18-22-13-9-20(6-2)10-14-22/h5-14H,1-2,15-18H2,3-4H3/q+1
InChIKeyIFSOJISQUDEMGV-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 55.48
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 (4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium?
The IUPAC name of (4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium (CID 20764952) is (4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium.
What is the SMILES notation for (4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium?
The canonical SMILES for (4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium is C=Cc1ccc(CSCC[N+](C)(C)Cc2ccc(C=C)cc2)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium?
The InChIKey is IFSOJISQUDEMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NS/c1-5-19-7-11-21(12-8-19)17-23(3,4)15-16-24-18-22-13-9-20(6-2)10-14-22/h5-14H,1-2,15-18H2,3-4H3/q+1.
What are the key properties of (4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium?
(4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium has a molecular weight of 338.54 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl-[2-[(4-ethenylphenyl)methylsulfanyl]ethyl]-dimethylazanium is sourced from PubChem (CID 20764952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).