[4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate

C13H15N2O3S+ — CID 3351197

IUPAC[4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate
SMILESCN(C)c1cc[n+](OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C13H15N2O3S/c1-14(2)12-8-10-15(11-9-12)18-19(16,17)13-6-4-3-5-7-13/h3-11H,1-2H3/q+1
InChIKeyUHXGZZJAFMAMDP-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.86
Rot. Bonds4

About [4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate

[4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate (PubChem CID 3351197) has the molecular formula C13H15N2O3S+ and a molecular weight of 279.34 g/mol. Its IUPAC name is [4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate.

Molecular Properties

Compound Name[4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate
PubChem CID3351197
Molecular FormulaC13H15N2O3S+
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name[4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate
SMILESCN(C)c1cc[n+](OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C13H15N2O3S/c1-14(2)12-8-10-15(11-9-12)18-19(16,17)13-6-4-3-5-7-13/h3-11H,1-2H3/q+1
InChIKeyUHXGZZJAFMAMDP-UHFFFAOYSA-N
XLogP0.86
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate
CID 57196524
pyridin-1-ium-1-yl 4-methylbenzenesulfonate
CID 14967159
N,N-dimethylaniline
CID 70392672
bis(N-methylanilino) benzene-1,4-disulfonate
CID 57068366
N,N-dimethylaniline;nickel
CID 158294400
N,N-dimethylaniline;mercury
CID 158660084
N,N-dimethylaniline;hydrofluoride
CID 160775229
CID 69241188
CID 69241188
N,N-dimethylaniline;hydron
CID 174471199
N,N-dimethylaniline;osmium(4+)
CID 172845967
pyridin-1-ium-1-yl 4-nitrobenzenesulfonate
CID 57091334
sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 174736147

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate?
The IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate (CID 3351197) is [4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate.
What is the SMILES notation for [4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate?
The canonical SMILES for [4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate is CN(C)c1cc[n+](OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate?
The InChIKey is UHXGZZJAFMAMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O3S/c1-14(2)12-8-10-15(11-9-12)18-19(16,17)13-6-4-3-5-7-13/h3-11H,1-2H3/q+1.
What are the key properties of [4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate?
[4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate has a molecular weight of 279.34 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate is sourced from PubChem (CID 3351197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).