3-hexyl-1-propyl-4H-pyrimidin-3-ium

C13H25N2+ — CID 66763800

IUPAC3-hexyl-1-propyl-4H-pyrimidin-3-ium
SMILESCCCCCC[N+]1=CN(CCC)C=CC1
InChIInChI=1S/C13H25N2/c1-3-5-6-7-10-15-12-8-11-14(13-15)9-4-2/h8,11,13H,3-7,9-10,12H2,1-2H3/q+1
InChIKeyYMJICIDIFQDOJL-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.85
Rot. Bonds7

About 3-hexyl-1-propyl-4H-pyrimidin-3-ium

3-hexyl-1-propyl-4H-pyrimidin-3-ium (PubChem CID 66763800) has the molecular formula C13H25N2+ and a molecular weight of 209.36 g/mol. Its IUPAC name is 3-hexyl-1-propyl-4H-pyrimidin-3-ium.

Molecular Properties

Compound Name3-hexyl-1-propyl-4H-pyrimidin-3-ium
PubChem CID66763800
Molecular FormulaC13H25N2+
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC Name3-hexyl-1-propyl-4H-pyrimidin-3-ium
SMILESCCCCCC[N+]1=CN(CCC)C=CC1
InChIInChI=1S/C13H25N2/c1-3-5-6-7-10-15-12-8-11-14(13-15)9-4-2/h8,11,13H,3-7,9-10,12H2,1-2H3/q+1
InChIKeyYMJICIDIFQDOJL-UHFFFAOYSA-N
XLogP2.85
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3-decyl-5-fluoro-4H-pyrimidine
CID 53867535
1,1-Dihexylimidazol-1-ium
CID 19358922
1,3-diethyl-4H-pyrimidin-3-ium
CID 23148547
1,3-dihexyl-4H-pyrimidin-3-ium
CID 23148555
1,3-dioctyl-4H-pyrimidin-3-ium
CID 23148579
1,3-dipropyl-4H-pyrimidin-3-ium
CID 23148585
3-hexadecyl-4H-pyrimidine
CID 54541111
3-decyl-4H-pyrimidine
CID 57075425
3-methyl-1-propyl-4H-pyrimidin-3-ium
CID 67276546
3-butyl-4H-pyrimidine
CID 67365350
3-hexyl-4H-pyrimidine
CID 67365871
1-butyl-3-methyl-4H-pyrimidin-3-ium
CID 67366918

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1-propyl-4H-pyrimidin-3-ium?
The IUPAC name of 3-hexyl-1-propyl-4H-pyrimidin-3-ium (CID 66763800) is 3-hexyl-1-propyl-4H-pyrimidin-3-ium.
What is the SMILES notation for 3-hexyl-1-propyl-4H-pyrimidin-3-ium?
The canonical SMILES for 3-hexyl-1-propyl-4H-pyrimidin-3-ium is CCCCCC[N+]1=CN(CCC)C=CC1.
What is the InChIKey of 3-hexyl-1-propyl-4H-pyrimidin-3-ium?
The InChIKey is YMJICIDIFQDOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2/c1-3-5-6-7-10-15-12-8-11-14(13-15)9-4-2/h8,11,13H,3-7,9-10,12H2,1-2H3/q+1.
What are the key properties of 3-hexyl-1-propyl-4H-pyrimidin-3-ium?
3-hexyl-1-propyl-4H-pyrimidin-3-ium has a molecular weight of 209.36 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1-propyl-4H-pyrimidin-3-ium is sourced from PubChem (CID 66763800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).