2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium

C15H16N5+ — CID 139736396

IUPAC2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium
SMILES[N-]=[N+]=NCC=CCc1cncc[n+]1Cc1ccccc1
InChIInChI=1S/C15H16N5/c16-19-18-9-5-4-8-15-12-17-10-11-20(15)13-14-6-2-1-3-7-14/h1-7,10-12H,8-9,13H2/q+1
InChIKeyYVZUBBWBYGXALE-UHFFFAOYSA-N
MW266.33 g/mol
LogP2.83
Rot. Bonds6

About 2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium

2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium (PubChem CID 139736396) has the molecular formula C15H16N5+ and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium.

Molecular Properties

Compound Name2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium
PubChem CID139736396
Molecular FormulaC15H16N5+
Molecular Weight266.33 g/mol
Exact Mass266.14
IUPAC Name2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium
SMILES[N-]=[N+]=NCC=CCc1cncc[n+]1Cc1ccccc1
InChIInChI=1S/C15H16N5/c16-19-18-9-5-4-8-15-12-17-10-11-20(15)13-14-6-2-1-3-7-14/h1-7,10-12H,8-9,13H2/q+1
InChIKeyYVZUBBWBYGXALE-UHFFFAOYSA-N
XLogP2.83
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-ethylpyrazin-1-ium
CID 139738424
1-benzyl-2-fluoropyrazin-1-ium
CID 139735554
1-benzyl-2-[(4-methylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139738536
1-benzyl-2-(tribromomethyl)pyrazin-1-ium
CID 139735523
1-benzyl-2-(chloromethoxy)pyrazin-1-ium
CID 139737203
2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid
CID 139735452
3-[(1-benzylpyrazin-1-ium-2-yl)methyl]benzoic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736732
3-(3-azidoprop-1-enyl)pyridine-2-carboxylic acid
CID 169461810
3-(azidomethoxy)-1-benzylpyrazin-1-ium
CID 139736349
1-benzyl-2-(2-methylpropyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736228
1-(3-azidoprop-1-enyl)-2-phenylmethoxybenzene
CID 151010304
1-benzyl-2-(tribromomethyl)pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139735522

Frequently Asked Questions

What is the IUPAC name of 2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium?
The IUPAC name of 2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium (CID 139736396) is 2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium.
What is the SMILES notation for 2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium?
The canonical SMILES for 2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium is [N-]=[N+]=NCC=CCc1cncc[n+]1Cc1ccccc1.
What is the InChIKey of 2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium?
The InChIKey is YVZUBBWBYGXALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N5/c16-19-18-9-5-4-8-15-12-17-10-11-20(15)13-14-6-2-1-3-7-14/h1-7,10-12H,8-9,13H2/q+1.
What are the key properties of 2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium?
2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium has a molecular weight of 266.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidobut-2-enyl)-1-benzylpyrazin-1-ium is sourced from PubChem (CID 139736396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).