methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate

C11H19N2O4S+ — CID 59306192

IUPACmethyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate
SMILESCCCCCC[n+]1cccn(S(=O)(=O)OC)c1=O
InChIInChI=1S/C11H19N2O4S/c1-3-4-5-6-8-12-9-7-10-13(11(12)14)18(15,16)17-2/h7,9-10H,3-6,8H2,1-2H3/q+1
InChIKeyBVYHZYYXPGMDFD-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.46
Rot. Bonds7

About methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate

methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate (PubChem CID 59306192) has the molecular formula C11H19N2O4S+ and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate
PubChem CID59306192
Molecular FormulaC11H19N2O4S+
Molecular Weight275.35 g/mol
Exact Mass275.11
IUPAC Namemethyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate
SMILESCCCCCC[n+]1cccn(S(=O)(=O)OC)c1=O
InChIInChI=1S/C11H19N2O4S/c1-3-4-5-6-8-12-9-7-10-13(11(12)14)18(15,16)17-2/h7,9-10H,3-6,8H2,1-2H3/q+1
InChIKeyBVYHZYYXPGMDFD-UHFFFAOYSA-N
XLogP0.46
TPSA69.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Hexyl-3-methylpyrimidin-3-ium-2-one
CID 59306272
1,3-Dihexylpyrimidin-1-ium-2-one
CID 71090529
1-Heptylpyrimidin-2-one
CID 89215856
1-Hexylpyrimidin-2-one
CID 116618313
1,3-Dibutyl-2-oxo-2,3-dihydropyrimidin-1-ium hydrogen sulfate
CID 71364679

Frequently Asked Questions

What is the IUPAC name of methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate?
The IUPAC name of methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate (CID 59306192) is methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate.
What is the SMILES notation for methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate?
The canonical SMILES for methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate is CCCCCC[n+]1cccn(S(=O)(=O)OC)c1=O.
What is the InChIKey of methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate?
The InChIKey is BVYHZYYXPGMDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O4S/c1-3-4-5-6-8-12-9-7-10-13(11(12)14)18(15,16)17-2/h7,9-10H,3-6,8H2,1-2H3/q+1.
What are the key properties of methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate?
methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate has a molecular weight of 275.35 g/mol, XLogP of 0.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hexyl-2-oxopyrimidin-3-ium-1-sulfonate is sourced from PubChem (CID 59306192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).