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

C15H19N2O5S+ — CID 78459641

IUPAC(2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
SMILESCc1cc(C)c(C)c(OS(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)c1
InChIInChI=1S/C15H19N2O5S/c1-9-6-10(2)11(3)12(7-9)22-23(20,21)13-8-16(4)15(19)17(5)14(13)18/h6-8,13H,1-5H3/q+1
InChIKeyCYDNTZTXPONLHO-UHFFFAOYSA-N
MW339.39 g/mol
LogP0.99
Rot. Bonds3

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

(2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate (PubChem CID 78459641) has the molecular formula C15H19N2O5S+ and a molecular weight of 339.39 g/mol. Its IUPAC name is (2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate.

Molecular Properties

Compound Name(2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
PubChem CID78459641
Molecular FormulaC15H19N2O5S+
Molecular Weight339.39 g/mol
Exact Mass339.10
IUPAC Name(2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
SMILESCc1cc(C)c(C)c(OS(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)c1
InChIInChI=1S/C15H19N2O5S/c1-9-6-10(2)11(3)12(7-9)22-23(20,21)13-8-16(4)15(19)17(5)14(13)18/h6-8,13H,1-5H3/q+1
InChIKeyCYDNTZTXPONLHO-UHFFFAOYSA-N
XLogP0.99
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.99
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 (2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
The IUPAC name of (2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate (CID 78459641) is (2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate.
What is the SMILES notation for (2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
The canonical SMILES for (2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate is Cc1cc(C)c(C)c(OS(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)c1.
What is the InChIKey of (2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
The InChIKey is CYDNTZTXPONLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O5S/c1-9-6-10(2)11(3)12(7-9)22-23(20,21)13-8-16(4)15(19)17(5)14(13)18/h6-8,13H,1-5H3/q+1.
What are the key properties of (2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
(2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate has a molecular weight of 339.39 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate is sourced from PubChem (CID 78459641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).