(4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate

C13H21NO3S — CID 71406708

IUPAC(4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate
SMILESC=Cc1ccc(C[N+](C)(C)C)cc1.CS(=O)(=O)[O-]
InChIInChI=1S/C12H18N.CH4O3S/c1-5-11-6-8-12(9-7-11)10-13(2,3)4;1-5(2,3)4/h5-9H,1,10H2,2-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPCVTZCCNIWWMJG-UHFFFAOYSA-M
MW271.38 g/mol
LogP1.70
Rot. Bonds3

About (4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate

(4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate (PubChem CID 71406708) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate
PubChem CID71406708
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate
SMILESC=Cc1ccc(C[N+](C)(C)C)cc1.CS(=O)(=O)[O-]
InChIInChI=1S/C12H18N.CH4O3S/c1-5-11-6-8-12(9-7-11)10-13(2,3)4;1-5(2,3)4/h5-9H,1,10H2,2-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPCVTZCCNIWWMJG-UHFFFAOYSA-M
XLogP1.70
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate?
The IUPAC name of (4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate (CID 71406708) is (4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate.
What is the SMILES notation for (4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate?
The canonical SMILES for (4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate is C=Cc1ccc(C[N+](C)(C)C)cc1.CS(=O)(=O)[O-].
What is the InChIKey of (4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate?
The InChIKey is PCVTZCCNIWWMJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N.CH4O3S/c1-5-11-6-8-12(9-7-11)10-13(2,3)4;1-5(2,3)4/h5-9H,1,10H2,2-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of (4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate?
(4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate has a molecular weight of 271.38 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl-trimethylazanium;methanesulfonate is sourced from PubChem (CID 71406708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).