1-methyl-3-octyl-2H-pyrimidin-1-ium

C13H25N2+ — CID 68980140

IUPAC1-methyl-3-octyl-2H-pyrimidin-1-ium
SMILESCCCCCCCCN1C=CC=[N+](C)C1
InChIInChI=1S/C13H25N2/c1-3-4-5-6-7-8-11-15-12-9-10-14(2)13-15/h9-10,12H,3-8,11,13H2,1-2H3/q+1
InChIKeyYFRMBIRVOUJLAN-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.85
Rot. Bonds7

About 1-methyl-3-octyl-2H-pyrimidin-1-ium

1-methyl-3-octyl-2H-pyrimidin-1-ium (PubChem CID 68980140) has the molecular formula C13H25N2+ and a molecular weight of 209.36 g/mol. Its IUPAC name is 1-methyl-3-octyl-2H-pyrimidin-1-ium.

Molecular Properties

Compound Name1-methyl-3-octyl-2H-pyrimidin-1-ium
PubChem CID68980140
Molecular FormulaC13H25N2+
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC Name1-methyl-3-octyl-2H-pyrimidin-1-ium
SMILESCCCCCCCCN1C=CC=[N+](C)C1
InChIInChI=1S/C13H25N2/c1-3-4-5-6-7-8-11-15-12-9-10-14(2)13-15/h9-10,12H,3-8,11,13H2,1-2H3/q+1
InChIKeyYFRMBIRVOUJLAN-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-methyl-3-octyl-2H-pyrimidin-1-ium?
The IUPAC name of 1-methyl-3-octyl-2H-pyrimidin-1-ium (CID 68980140) is 1-methyl-3-octyl-2H-pyrimidin-1-ium.
What is the SMILES notation for 1-methyl-3-octyl-2H-pyrimidin-1-ium?
The canonical SMILES for 1-methyl-3-octyl-2H-pyrimidin-1-ium is CCCCCCCCN1C=CC=[N+](C)C1.
What is the InChIKey of 1-methyl-3-octyl-2H-pyrimidin-1-ium?
The InChIKey is YFRMBIRVOUJLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2/c1-3-4-5-6-7-8-11-15-12-9-10-14(2)13-15/h9-10,12H,3-8,11,13H2,1-2H3/q+1.
What are the key properties of 1-methyl-3-octyl-2H-pyrimidin-1-ium?
1-methyl-3-octyl-2H-pyrimidin-1-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-methyl-3-octyl-2H-pyrimidin-1-ium is sourced from PubChem (CID 68980140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).