(5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate

C16H21N2O5S+ — CID 78459643

IUPAC(5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
SMILESCc1ccc(C(C)C)c(OS(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)c1
InChIInChI=1S/C16H21N2O5S/c1-10(2)12-7-6-11(3)8-13(12)23-24(21,22)14-9-17(4)16(20)18(5)15(14)19/h6-10,14H,1-5H3/q+1
InChIKeyRKNSGWICESLGKX-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.50
Rot. Bonds4

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

(5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate (PubChem CID 78459643) has the molecular formula C16H21N2O5S+ and a molecular weight of 353.42 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
PubChem CID78459643
Molecular FormulaC16H21N2O5S+
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
SMILESCc1ccc(C(C)C)c(OS(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)c1
InChIInChI=1S/C16H21N2O5S/c1-10(2)12-7-6-11(3)8-13(12)23-24(21,22)14-9-17(4)16(20)18(5)15(14)19/h6-10,14H,1-5H3/q+1
InChIKeyRKNSGWICESLGKX-UHFFFAOYSA-N
XLogP1.50
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.50
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 (5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate (CID 78459643) is (5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate is Cc1ccc(C(C)C)c(OS(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
The InChIKey is RKNSGWICESLGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O5S/c1-10(2)12-7-6-11(3)8-13(12)23-24(21,22)14-9-17(4)16(20)18(5)15(14)19/h6-10,14H,1-5H3/q+1.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
(5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate has a molecular weight of 353.42 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate is sourced from PubChem (CID 78459643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).