1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate

C12H22N2O5S — CID 71364679

IUPAC1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate
SMILESCCCCn1ccc[n+](CCCC)c1=O.O=S(=O)([O-])O
InChIInChI=1S/C12H21N2O.H2O4S/c1-3-5-8-13-10-7-11-14(12(13)15)9-6-4-2;1-5(2,3)4/h7,10-11H,3-6,8-9H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyVPDJWKPWWBHTBF-UHFFFAOYSA-M
MW306.38 g/mol
LogP0.74
Rot. Bonds6

About 1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate

1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate (PubChem CID 71364679) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate.

Molecular Properties

Compound Name1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate
PubChem CID71364679
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate
SMILESCCCCn1ccc[n+](CCCC)c1=O.O=S(=O)([O-])O
InChIInChI=1S/C12H21N2O.H2O4S/c1-3-5-8-13-10-7-11-14(12(13)15)9-6-4-2;1-5(2,3)4/h7,10-11H,3-6,8-9H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyVPDJWKPWWBHTBF-UHFFFAOYSA-M
XLogP0.74
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate?
The IUPAC name of 1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate (CID 71364679) is 1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate.
What is the SMILES notation for 1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate?
The canonical SMILES for 1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate is CCCCn1ccc[n+](CCCC)c1=O.O=S(=O)([O-])O.
What is the InChIKey of 1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate?
The InChIKey is VPDJWKPWWBHTBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N2O.H2O4S/c1-3-5-8-13-10-7-11-14(12(13)15)9-6-4-2;1-5(2,3)4/h7,10-11H,3-6,8-9H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate?
1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate has a molecular weight of 306.38 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutylpyrimidin-1-ium-2-one;hydrogen sulfate is sourced from PubChem (CID 71364679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).