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

C15H29N2+ — CID 68982892

IUPAC1-octyl-3-propyl-2H-pyrimidin-3-ium
SMILESCCCCCCCCN1C=CC=[N+](CCC)C1
InChIInChI=1S/C15H29N2/c1-3-5-6-7-8-9-12-17-14-10-13-16(15-17)11-4-2/h10,13-14H,3-9,11-12,15H2,1-2H3/q+1
InChIKeyKDFUVBZOZQYNKK-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.63
Rot. Bonds9

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

1-octyl-3-propyl-2H-pyrimidin-3-ium (PubChem CID 68982892) has the molecular formula C15H29N2+ and a molecular weight of 237.41 g/mol. Its IUPAC name is 1-octyl-3-propyl-2H-pyrimidin-3-ium.

Molecular Properties

Compound Name1-octyl-3-propyl-2H-pyrimidin-3-ium
PubChem CID68982892
Molecular FormulaC15H29N2+
Molecular Weight237.41 g/mol
Exact Mass237.23
IUPAC Name1-octyl-3-propyl-2H-pyrimidin-3-ium
SMILESCCCCCCCCN1C=CC=[N+](CCC)C1
InChIInChI=1S/C15H29N2/c1-3-5-6-7-8-9-12-17-14-10-13-16(15-17)11-4-2/h10,13-14H,3-9,11-12,15H2,1-2H3/q+1
InChIKeyKDFUVBZOZQYNKK-UHFFFAOYSA-N
XLogP3.63
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.63
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-octyl-3-propyl-2H-pyrimidin-3-ium?
The IUPAC name of 1-octyl-3-propyl-2H-pyrimidin-3-ium (CID 68982892) is 1-octyl-3-propyl-2H-pyrimidin-3-ium.
What is the SMILES notation for 1-octyl-3-propyl-2H-pyrimidin-3-ium?
The canonical SMILES for 1-octyl-3-propyl-2H-pyrimidin-3-ium is CCCCCCCCN1C=CC=[N+](CCC)C1.
What is the InChIKey of 1-octyl-3-propyl-2H-pyrimidin-3-ium?
The InChIKey is KDFUVBZOZQYNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N2/c1-3-5-6-7-8-9-12-17-14-10-13-16(15-17)11-4-2/h10,13-14H,3-9,11-12,15H2,1-2H3/q+1.
What are the key properties of 1-octyl-3-propyl-2H-pyrimidin-3-ium?
1-octyl-3-propyl-2H-pyrimidin-3-ium has a molecular weight of 237.41 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3-propyl-2H-pyrimidin-3-ium is sourced from PubChem (CID 68982892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).