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

C21H32N2O6S — CID 174247759

IUPAC[6-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
SMILESCCCCOC1=C(OS(C)(=O)=O)N=C(OCc2ccccc2)C(CC(C)C)[N+]1(C)[O-]
InChIInChI=1S/C21H32N2O6S/c1-6-7-13-27-21-20(29-30(5,25)26)22-19(18(14-16(2)3)23(21,4)24)28-15-17-11-9-8-10-12-17/h8-12,16,18H,6-7,13-15H2,1-5H3
InChIKeyDLBJGJIVWNWSHD-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.89
Rot. Bonds10

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

[6-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate (PubChem CID 174247759) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is [6-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate.

Molecular Properties

Compound Name[6-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
PubChem CID174247759
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Name[6-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
SMILESCCCCOC1=C(OS(C)(=O)=O)N=C(OCc2ccccc2)C(CC(C)C)[N+]1(C)[O-]
InChIInChI=1S/C21H32N2O6S/c1-6-7-13-27-21-20(29-30(5,25)26)22-19(18(14-16(2)3)23(21,4)24)28-15-17-11-9-8-10-12-17/h8-12,16,18H,6-7,13-15H2,1-5H3
InChIKeyDLBJGJIVWNWSHD-UHFFFAOYSA-N
XLogP3.89
TPSA97.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The IUPAC name of [6-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate (CID 174247759) is [6-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate.
What is the SMILES notation for [6-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The canonical SMILES for [6-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate is CCCCOC1=C(OS(C)(=O)=O)N=C(OCc2ccccc2)C(CC(C)C)[N+]1(C)[O-].
What is the InChIKey of [6-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The InChIKey is DLBJGJIVWNWSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-6-7-13-27-21-20(29-30(5,25)26)22-19(18(14-16(2)3)23(21,4)24)28-15-17-11-9-8-10-12-17/h8-12,16,18H,6-7,13-15H2,1-5H3.
What are the key properties of [6-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
[6-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate has a molecular weight of 440.56 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-butoxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate is sourced from PubChem (CID 174247759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).