1,3-dihexylpyrimidin-1-ium-2-one

C16H29N2O+ — CID 71090529

IUPAC1,3-dihexylpyrimidin-1-ium-2-one
SMILESCCCCCCn1ccc[n+](CCCCCC)c1=O
InChIInChI=1S/C16H29N2O/c1-3-5-7-9-12-17-14-11-15-18(16(17)19)13-10-8-6-4-2/h11,14-15H,3-10,12-13H2,1-2H3/q+1
InChIKeyPYDJXRXGSGDAEM-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.30
Rot. Bonds10

About 1,3-dihexylpyrimidin-1-ium-2-one

1,3-dihexylpyrimidin-1-ium-2-one (PubChem CID 71090529) has the molecular formula C16H29N2O+ and a molecular weight of 265.42 g/mol. Its IUPAC name is 1,3-dihexylpyrimidin-1-ium-2-one.

Molecular Properties

Compound Name1,3-dihexylpyrimidin-1-ium-2-one
PubChem CID71090529
Molecular FormulaC16H29N2O+
Molecular Weight265.42 g/mol
Exact Mass265.23
IUPAC Name1,3-dihexylpyrimidin-1-ium-2-one
SMILESCCCCCCn1ccc[n+](CCCCCC)c1=O
InChIInChI=1S/C16H29N2O/c1-3-5-7-9-12-17-14-11-15-18(16(17)19)13-10-8-6-4-2/h11,14-15H,3-10,12-13H2,1-2H3/q+1
InChIKeyPYDJXRXGSGDAEM-UHFFFAOYSA-N
XLogP3.30
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1,3-dihexylpyrimidin-1-ium-2-one?
The IUPAC name of 1,3-dihexylpyrimidin-1-ium-2-one (CID 71090529) is 1,3-dihexylpyrimidin-1-ium-2-one.
What is the SMILES notation for 1,3-dihexylpyrimidin-1-ium-2-one?
The canonical SMILES for 1,3-dihexylpyrimidin-1-ium-2-one is CCCCCCn1ccc[n+](CCCCCC)c1=O.
What is the InChIKey of 1,3-dihexylpyrimidin-1-ium-2-one?
The InChIKey is PYDJXRXGSGDAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N2O/c1-3-5-7-9-12-17-14-11-15-18(16(17)19)13-10-8-6-4-2/h11,14-15H,3-10,12-13H2,1-2H3/q+1.
What are the key properties of 1,3-dihexylpyrimidin-1-ium-2-one?
1,3-dihexylpyrimidin-1-ium-2-one has a molecular weight of 265.42 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexylpyrimidin-1-ium-2-one is sourced from PubChem (CID 71090529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).