methanesulfonate;4-phenylpyridin-1-ium-1-amine

C12H14N2O3S — CID 56927584

IUPACmethanesulfonate;4-phenylpyridin-1-ium-1-amine
SMILESCS(=O)(=O)[O-].N[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C11H11N2.CH4O3S/c12-13-8-6-11(7-9-13)10-4-2-1-3-5-10;1-5(2,3)4/h1-9H,12H2;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPQOFXRAIQVSLKL-UHFFFAOYSA-M
MW266.32 g/mol
LogP0.52
Rot. Bonds1

About methanesulfonate;4-phenylpyridin-1-ium-1-amine

methanesulfonate;4-phenylpyridin-1-ium-1-amine (PubChem CID 56927584) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is methanesulfonate;4-phenylpyridin-1-ium-1-amine.

Molecular Properties

Compound Namemethanesulfonate;4-phenylpyridin-1-ium-1-amine
PubChem CID56927584
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namemethanesulfonate;4-phenylpyridin-1-ium-1-amine
SMILESCS(=O)(=O)[O-].N[n+]1ccc(-c2ccccc2)cc1
InChIInChI=1S/C11H11N2.CH4O3S/c12-13-8-6-11(7-9-13)10-4-2-1-3-5-10;1-5(2,3)4/h1-9H,12H2;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPQOFXRAIQVSLKL-UHFFFAOYSA-M
XLogP0.52
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

hydrogen sulfate;methanol;pyridin-1-ium-1-amine
CID 70436269
azulene;sulfamide
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CID 138453494
benzene;ethane;methanesulfonate
CID 90804134
ethane;methanesulfonate;naphthalene
CID 91264574
dimethyl(phenyl)sulfanium;methanesulfonate
CID 158678678
gold(1+);methanesulfonate;triphenylphosphane
CID 172719682
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108
1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
CID 71429109
benzene;1,1'-biphenyl;ethane
CID 158550617
azulene;sulfuric acid
CID 172847947
benzene;tris(1,1'-biphenyl)
CID 162155747

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;4-phenylpyridin-1-ium-1-amine?
The IUPAC name of methanesulfonate;4-phenylpyridin-1-ium-1-amine (CID 56927584) is methanesulfonate;4-phenylpyridin-1-ium-1-amine.
What is the SMILES notation for methanesulfonate;4-phenylpyridin-1-ium-1-amine?
The canonical SMILES for methanesulfonate;4-phenylpyridin-1-ium-1-amine is CS(=O)(=O)[O-].N[n+]1ccc(-c2ccccc2)cc1.
What is the InChIKey of methanesulfonate;4-phenylpyridin-1-ium-1-amine?
The InChIKey is PQOFXRAIQVSLKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11N2.CH4O3S/c12-13-8-6-11(7-9-13)10-4-2-1-3-5-10;1-5(2,3)4/h1-9H,12H2;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;4-phenylpyridin-1-ium-1-amine?
methanesulfonate;4-phenylpyridin-1-ium-1-amine has a molecular weight of 266.32 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;4-phenylpyridin-1-ium-1-amine is sourced from PubChem (CID 56927584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).