(3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate

C14H17N2O5S+ — CID 78459650

IUPAC(3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
SMILESCc1ccc(OS(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)cc1C
InChIInChI=1S/C14H17N2O5S/c1-9-5-6-11(7-10(9)2)21-22(19,20)12-8-15(3)14(18)16(4)13(12)17/h5-8,12H,1-4H3/q+1
InChIKeyJWMDRAXPCVHTAM-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.69
Rot. Bonds3

About (3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate

(3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate (PubChem CID 78459650) has the molecular formula C14H17N2O5S+ and a molecular weight of 325.37 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
PubChem CID78459650
Molecular FormulaC14H17N2O5S+
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Name(3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
SMILESCc1ccc(OS(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)cc1C
InChIInChI=1S/C14H17N2O5S/c1-9-5-6-11(7-10(9)2)21-22(19,20)12-8-15(3)14(18)16(4)13(12)17/h5-8,12H,1-4H3/q+1
InChIKeyJWMDRAXPCVHTAM-UHFFFAOYSA-N
XLogP0.69
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
The IUPAC name of (3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate (CID 78459650) is (3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate.
What is the SMILES notation for (3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
The canonical SMILES for (3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate is Cc1ccc(OS(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
The InChIKey is JWMDRAXPCVHTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O5S/c1-9-5-6-11(7-10(9)2)21-22(19,20)12-8-15(3)14(18)16(4)13(12)17/h5-8,12H,1-4H3/q+1.
What are the key properties of (3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
(3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate has a molecular weight of 325.37 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate is sourced from PubChem (CID 78459650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).