[6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate

C17H23BrN2O5S — CID 174247635

IUPAC[6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
SMILESCC(C)CC1C(OCc2ccccc2)=NC(OS(C)(=O)=O)=C(Br)[N+]1(C)[O-]
InChIInChI=1S/C17H23BrN2O5S/c1-12(2)10-14-16(24-11-13-8-6-5-7-9-13)19-17(25-26(4,22)23)15(18)20(14,3)21/h5-9,12,14H,10-11H2,1-4H3
InChIKeyFQBLNOSJLOCYPX-UHFFFAOYSA-N
MW447.35 g/mol
LogP3.47
Rot. Bonds6

About [6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate

[6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate (PubChem CID 174247635) has the molecular formula C17H23BrN2O5S and a molecular weight of 447.35 g/mol. Its IUPAC name is [6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate.

Molecular Properties

Compound Name[6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
PubChem CID174247635
Molecular FormulaC17H23BrN2O5S
Molecular Weight447.35 g/mol
Exact Mass446.05
IUPAC Name[6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
SMILESCC(C)CC1C(OCc2ccccc2)=NC(OS(C)(=O)=O)=C(Br)[N+]1(C)[O-]
InChIInChI=1S/C17H23BrN2O5S/c1-12(2)10-14-16(24-11-13-8-6-5-7-9-13)19-17(25-26(4,22)23)15(18)20(14,3)21/h5-9,12,14H,10-11H2,1-4H3
InChIKeyFQBLNOSJLOCYPX-UHFFFAOYSA-N
XLogP3.47
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The IUPAC name of [6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate (CID 174247635) is [6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate.
What is the SMILES notation for [6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The canonical SMILES for [6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate is CC(C)CC1C(OCc2ccccc2)=NC(OS(C)(=O)=O)=C(Br)[N+]1(C)[O-].
What is the InChIKey of [6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The InChIKey is FQBLNOSJLOCYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O5S/c1-12(2)10-14-16(24-11-13-8-6-5-7-9-13)19-17(25-26(4,22)23)15(18)20(14,3)21/h5-9,12,14H,10-11H2,1-4H3.
What are the key properties of [6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
[6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate has a molecular weight of 447.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate is sourced from PubChem (CID 174247635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).