1-hexyl-3-propyl-2H-pyrimidin-3-ium

C13H25N2+ — CID 66763799

IUPAC1-hexyl-3-propyl-2H-pyrimidin-3-ium
SMILESCCCCCCN1C=CC=[N+](CCC)C1
InChIInChI=1S/C13H25N2/c1-3-5-6-7-10-15-12-8-11-14(13-15)9-4-2/h8,11-12H,3-7,9-10,13H2,1-2H3/q+1
InChIKeyDGUJACJTRNZQIO-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.85
Rot. Bonds7

About 1-hexyl-3-propyl-2H-pyrimidin-3-ium

1-hexyl-3-propyl-2H-pyrimidin-3-ium (PubChem CID 66763799) has the molecular formula C13H25N2+ and a molecular weight of 209.36 g/mol. Its IUPAC name is 1-hexyl-3-propyl-2H-pyrimidin-3-ium.

Molecular Properties

Compound Name1-hexyl-3-propyl-2H-pyrimidin-3-ium
PubChem CID66763799
Molecular FormulaC13H25N2+
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC Name1-hexyl-3-propyl-2H-pyrimidin-3-ium
SMILESCCCCCCN1C=CC=[N+](CCC)C1
InChIInChI=1S/C13H25N2/c1-3-5-6-7-10-15-12-8-11-14(13-15)9-4-2/h8,11-12H,3-7,9-10,13H2,1-2H3/q+1
InChIKeyDGUJACJTRNZQIO-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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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-propyl-2H-pyrimidin-3-ium?
The IUPAC name of 1-hexyl-3-propyl-2H-pyrimidin-3-ium (CID 66763799) is 1-hexyl-3-propyl-2H-pyrimidin-3-ium.
What is the SMILES notation for 1-hexyl-3-propyl-2H-pyrimidin-3-ium?
The canonical SMILES for 1-hexyl-3-propyl-2H-pyrimidin-3-ium is CCCCCCN1C=CC=[N+](CCC)C1.
What is the InChIKey of 1-hexyl-3-propyl-2H-pyrimidin-3-ium?
The InChIKey is DGUJACJTRNZQIO-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/h8,11-12H,3-7,9-10,13H2,1-2H3/q+1.
What are the key properties of 1-hexyl-3-propyl-2H-pyrimidin-3-ium?
1-hexyl-3-propyl-2H-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 1-hexyl-3-propyl-2H-pyrimidin-3-ium is sourced from PubChem (CID 66763799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).