1-phenyl-3-propyl-2H-pyrazin-4-ium

C13H17N2+ — CID 173120873

IUPAC1-phenyl-3-propyl-2H-pyrazin-4-ium
SMILESCCCC1=[NH+]C=CN(c2ccccc2)C1
InChIInChI=1S/C13H16N2/c1-2-6-12-11-15(10-9-14-12)13-7-4-3-5-8-13/h3-5,7-10H,2,6,11H2,1H3/p+1
InChIKeyKXOMTJCVKBHSJW-UHFFFAOYSA-O
MW201.29 g/mol
LogP1.30
Rot. Bonds3

About 1-phenyl-3-propyl-2H-pyrazin-4-ium

1-phenyl-3-propyl-2H-pyrazin-4-ium (PubChem CID 173120873) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 1-phenyl-3-propyl-2H-pyrazin-4-ium.

Molecular Properties

Compound Name1-phenyl-3-propyl-2H-pyrazin-4-ium
PubChem CID173120873
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name1-phenyl-3-propyl-2H-pyrazin-4-ium
SMILESCCCC1=[NH+]C=CN(c2ccccc2)C1
InChIInChI=1S/C13H16N2/c1-2-6-12-11-15(10-9-14-12)13-7-4-3-5-8-13/h3-5,7-10H,2,6,11H2,1H3/p+1
InChIKeyKXOMTJCVKBHSJW-UHFFFAOYSA-O
XLogP1.30
TPSA17.21 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-propyl-2H-pyrazin-4-ium?
The IUPAC name of 1-phenyl-3-propyl-2H-pyrazin-4-ium (CID 173120873) is 1-phenyl-3-propyl-2H-pyrazin-4-ium.
What is the SMILES notation for 1-phenyl-3-propyl-2H-pyrazin-4-ium?
The canonical SMILES for 1-phenyl-3-propyl-2H-pyrazin-4-ium is CCCC1=[NH+]C=CN(c2ccccc2)C1.
What is the InChIKey of 1-phenyl-3-propyl-2H-pyrazin-4-ium?
The InChIKey is KXOMTJCVKBHSJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N2/c1-2-6-12-11-15(10-9-14-12)13-7-4-3-5-8-13/h3-5,7-10H,2,6,11H2,1H3/p+1.
What are the key properties of 1-phenyl-3-propyl-2H-pyrazin-4-ium?
1-phenyl-3-propyl-2H-pyrazin-4-ium has a molecular weight of 201.29 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-propyl-2H-pyrazin-4-ium is sourced from PubChem (CID 173120873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).