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

C16H21N2O5S+ — CID 78459636

IUPAC(3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
SMILESCc1cc(OS(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)ccc1C(C)C
InChIInChI=1S/C16H21N2O5S/c1-10(2)13-7-6-12(8-11(13)3)23-24(21,22)14-9-17(4)16(20)18(5)15(14)19/h6-10,14H,1-5H3/q+1
InChIKeyUNKPYWHXYIUTAE-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.50
Rot. Bonds4

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

(3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate (PubChem CID 78459636) has the molecular formula C16H21N2O5S+ and a molecular weight of 353.42 g/mol. Its IUPAC name is (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate.

Molecular Properties

Compound Name(3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
PubChem CID78459636
Molecular FormulaC16H21N2O5S+
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name(3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
SMILESCc1cc(OS(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)ccc1C(C)C
InChIInChI=1S/C16H21N2O5S/c1-10(2)13-7-6-12(8-11(13)3)23-24(21,22)14-9-17(4)16(20)18(5)15(14)19/h6-10,14H,1-5H3/q+1
InChIKeyUNKPYWHXYIUTAE-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 (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
The IUPAC name of (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate (CID 78459636) is (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate.
What is the SMILES notation for (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
The canonical SMILES for (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate is Cc1cc(OS(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)ccc1C(C)C.
What is the InChIKey of (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
The InChIKey is UNKPYWHXYIUTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O5S/c1-10(2)13-7-6-12(8-11(13)3)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 (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate?
(3-methyl-4-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 (3-methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate is sourced from PubChem (CID 78459636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).