1,3-dibenzylpyrazin-1-ium

C18H17N2+ — CID 139737328

IUPAC1,3-dibenzylpyrazin-1-ium
SMILESc1ccc(Cc2c[n+](Cc3ccccc3)ccn2)cc1
InChIInChI=1S/C18H17N2/c1-3-7-16(8-4-1)13-18-15-20(12-11-19-18)14-17-9-5-2-6-10-17/h1-12,15H,13-14H2/q+1
InChIKeyVDQLCMRFFVUNER-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.01
Rot. Bonds4

About 1,3-dibenzylpyrazin-1-ium

1,3-dibenzylpyrazin-1-ium (PubChem CID 139737328) has the molecular formula C18H17N2+ and a molecular weight of 261.35 g/mol. Its IUPAC name is 1,3-dibenzylpyrazin-1-ium.

Molecular Properties

Compound Name1,3-dibenzylpyrazin-1-ium
PubChem CID139737328
Molecular FormulaC18H17N2+
Molecular Weight261.35 g/mol
Exact Mass261.14
IUPAC Name1,3-dibenzylpyrazin-1-ium
SMILESc1ccc(Cc2c[n+](Cc3ccccc3)ccn2)cc1
InChIInChI=1S/C18H17N2/c1-3-7-16(8-4-1)13-18-15-20(12-11-19-18)14-17-9-5-2-6-10-17/h1-12,15H,13-14H2/q+1
InChIKeyVDQLCMRFFVUNER-UHFFFAOYSA-N
XLogP3.01
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium
CID 139736578
1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737414
4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium
CID 910896
1-benzyl-3-(4-bromophenyl)pyrazin-1-ium
CID 139737504
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
1-benzyl-3-(4-methylphenoxy)pyrazin-1-ium
CID 139736517
3-(azidomethoxy)-1-benzylpyrazin-1-ium
CID 139736349
1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737927
6-benzyl-1,6-naphthyridin-6-ium bromide
CID 13193865
1-benzylpyridin-1-ium;ethane
CID 90840399
2-benzylisoquinolin-2-ium bromide
CID 10968580

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzylpyrazin-1-ium?
The IUPAC name of 1,3-dibenzylpyrazin-1-ium (CID 139737328) is 1,3-dibenzylpyrazin-1-ium.
What is the SMILES notation for 1,3-dibenzylpyrazin-1-ium?
The canonical SMILES for 1,3-dibenzylpyrazin-1-ium is c1ccc(Cc2c[n+](Cc3ccccc3)ccn2)cc1.
What is the InChIKey of 1,3-dibenzylpyrazin-1-ium?
The InChIKey is VDQLCMRFFVUNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2/c1-3-7-16(8-4-1)13-18-15-20(12-11-19-18)14-17-9-5-2-6-10-17/h1-12,15H,13-14H2/q+1.
What are the key properties of 1,3-dibenzylpyrazin-1-ium?
1,3-dibenzylpyrazin-1-ium has a molecular weight of 261.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzylpyrazin-1-ium is sourced from PubChem (CID 139737328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).