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

C18H26N2O7S2 — CID 174247853

IUPAC[1-methyl-2-(2-methylpropyl)-6-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
SMILESCC(C)CC1C(OCc2ccccc2)=NC(OS(C)(=O)=O)=C(S(C)(=O)=O)[N+]1(C)[O-]
InChIInChI=1S/C18H26N2O7S2/c1-13(2)11-15-16(26-12-14-9-7-6-8-10-14)19-17(27-29(5,24)25)18(20(15,3)21)28(4,22)23/h6-10,13,15H,11-12H2,1-5H3
InChIKeyIFEMXJLXLSSSGZ-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.12
Rot. Bonds7

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

[1-methyl-2-(2-methylpropyl)-6-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate (PubChem CID 174247853) has the molecular formula C18H26N2O7S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is [1-methyl-2-(2-methylpropyl)-6-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate.

Molecular Properties

Compound Name[1-methyl-2-(2-methylpropyl)-6-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
PubChem CID174247853
Molecular FormulaC18H26N2O7S2
Molecular Weight446.55 g/mol
Exact Mass446.12
IUPAC Name[1-methyl-2-(2-methylpropyl)-6-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
SMILESCC(C)CC1C(OCc2ccccc2)=NC(OS(C)(=O)=O)=C(S(C)(=O)=O)[N+]1(C)[O-]
InChIInChI=1S/C18H26N2O7S2/c1-13(2)11-15-16(26-12-14-9-7-6-8-10-14)19-17(27-29(5,24)25)18(20(15,3)21)28(4,22)23/h6-10,13,15H,11-12H2,1-5H3
InChIKeyIFEMXJLXLSSSGZ-UHFFFAOYSA-N
XLogP2.12
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The IUPAC name of [1-methyl-2-(2-methylpropyl)-6-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate (CID 174247853) is [1-methyl-2-(2-methylpropyl)-6-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate.
What is the SMILES notation for [1-methyl-2-(2-methylpropyl)-6-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The canonical SMILES for [1-methyl-2-(2-methylpropyl)-6-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate is CC(C)CC1C(OCc2ccccc2)=NC(OS(C)(=O)=O)=C(S(C)(=O)=O)[N+]1(C)[O-].
What is the InChIKey of [1-methyl-2-(2-methylpropyl)-6-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The InChIKey is IFEMXJLXLSSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O7S2/c1-13(2)11-15-16(26-12-14-9-7-6-8-10-14)19-17(27-29(5,24)25)18(20(15,3)21)28(4,22)23/h6-10,13,15H,11-12H2,1-5H3.
What are the key properties of [1-methyl-2-(2-methylpropyl)-6-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
[1-methyl-2-(2-methylpropyl)-6-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate has a molecular weight of 446.55 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-(2-methylpropyl)-6-methylsulfonyl-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate is sourced from PubChem (CID 174247853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).