1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium

C18H16ClN2+ — CID 139736578

IUPAC1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium
SMILESClc1cccc(Cc2c[n+](Cc3ccccc3)ccn2)c1
InChIInChI=1S/C18H16ClN2/c19-17-8-4-7-16(11-17)12-18-14-21(10-9-20-18)13-15-5-2-1-3-6-15/h1-11,14H,12-13H2/q+1
InChIKeyCWAZHULKLQUOMT-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.66
Rot. Bonds4

About 1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium

1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium (PubChem CID 139736578) has the molecular formula C18H16ClN2+ and a molecular weight of 295.79 g/mol. Its IUPAC name is 1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium.

Molecular Properties

Compound Name1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium
PubChem CID139736578
Molecular FormulaC18H16ClN2+
Molecular Weight295.79 g/mol
Exact Mass295.10
IUPAC Name1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium
SMILESClc1cccc(Cc2c[n+](Cc3ccccc3)ccn2)c1
InChIInChI=1S/C18H16ClN2/c19-17-8-4-7-16(11-17)12-18-14-21(10-9-20-18)13-15-5-2-1-3-6-15/h1-11,14H,12-13H2/q+1
InChIKeyCWAZHULKLQUOMT-UHFFFAOYSA-N
XLogP3.66
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.66
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

1,3-dibenzylpyrazin-1-ium
CID 139737328
1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139735758
1-benzyl-3-(3-chlorophenoxy)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738228
1-benzyl-3-ethylpyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737414
1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 47105317
3-(azidomethoxy)-1-benzylpyrazin-1-ium
CID 139736349
1-benzyl-3-(4-bromophenyl)pyrazin-1-ium
CID 139737504
1-benzyl-3-butylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737927
4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium
CID 910896
1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 4719779
1-benzyl-3-naphthalen-1-ylpyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736913
1-benzylpyridin-1-ium;copper
CID 175162288

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium?
The IUPAC name of 1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium (CID 139736578) is 1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium.
What is the SMILES notation for 1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium?
The canonical SMILES for 1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium is Clc1cccc(Cc2c[n+](Cc3ccccc3)ccn2)c1.
What is the InChIKey of 1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium?
The InChIKey is CWAZHULKLQUOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN2/c19-17-8-4-7-16(11-17)12-18-14-21(10-9-20-18)13-15-5-2-1-3-6-15/h1-11,14H,12-13H2/q+1.
What are the key properties of 1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium?
1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium has a molecular weight of 295.79 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3-chlorophenyl)methyl]pyrazin-1-ium is sourced from PubChem (CID 139736578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).