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

C18H26N2O5S2 — CID 174247400

IUPAC[1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
SMILESCSC1=C(OS(C)(=O)=O)N=C(OCc2ccccc2)C(CC(C)C)[N+]1(C)[O-]
InChIInChI=1S/C18H26N2O5S2/c1-13(2)11-15-16(24-12-14-9-7-6-8-10-14)19-17(25-27(5,22)23)18(26-4)20(15,3)21/h6-10,13,15H,11-12H2,1-5H3
InChIKeyNQYBPKPNANMCSE-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.44
Rot. Bonds7

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

[1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate (PubChem CID 174247400) has the molecular formula C18H26N2O5S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate.

Molecular Properties

Compound Name[1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
PubChem CID174247400
Molecular FormulaC18H26N2O5S2
Molecular Weight414.55 g/mol
Exact Mass414.13
IUPAC Name[1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
SMILESCSC1=C(OS(C)(=O)=O)N=C(OCc2ccccc2)C(CC(C)C)[N+]1(C)[O-]
InChIInChI=1S/C18H26N2O5S2/c1-13(2)11-15-16(24-12-14-9-7-6-8-10-14)19-17(25-27(5,22)23)18(26-4)20(15,3)21/h6-10,13,15H,11-12H2,1-5H3
InChIKeyNQYBPKPNANMCSE-UHFFFAOYSA-N
XLogP3.44
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The IUPAC name of [1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate (CID 174247400) is [1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate.
What is the SMILES notation for [1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The canonical SMILES for [1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate is CSC1=C(OS(C)(=O)=O)N=C(OCc2ccccc2)C(CC(C)C)[N+]1(C)[O-].
What is the InChIKey of [1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The InChIKey is NQYBPKPNANMCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S2/c1-13(2)11-15-16(24-12-14-9-7-6-8-10-14)19-17(25-27(5,22)23)18(26-4)20(15,3)21/h6-10,13,15H,11-12H2,1-5H3.
What are the key properties of [1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
[1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate has a molecular weight of 414.55 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-(2-methylpropyl)-6-methylsulfanyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate is sourced from PubChem (CID 174247400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).