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

C23H34N2O6S — CID 174247756

IUPAC[6-cyclohexyloxy-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(OC2CCCCC2)[N+]1(C)[O-]
InChIInChI=1S/C23H34N2O6S/c1-17(2)15-20-21(29-16-18-11-7-5-8-12-18)24-22(31-32(4,27)28)23(25(20,3)26)30-19-13-9-6-10-14-19/h5,7-8,11-12,17,19-20H,6,9-10,13-16H2,1-4H3
InChIKeyQYHFLNNJMTUEPO-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.43
Rot. Bonds8

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

[6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate (PubChem CID 174247756) has the molecular formula C23H34N2O6S and a molecular weight of 466.60 g/mol. Its IUPAC name is [6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate.

Molecular Properties

Compound Name[6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
PubChem CID174247756
Molecular FormulaC23H34N2O6S
Molecular Weight466.60 g/mol
Exact Mass466.21
IUPAC Name[6-cyclohexyloxy-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(OC2CCCCC2)[N+]1(C)[O-]
InChIInChI=1S/C23H34N2O6S/c1-17(2)15-20-21(29-16-18-11-7-5-8-12-18)24-22(31-32(4,27)28)23(25(20,3)26)30-19-13-9-6-10-14-19/h5,7-8,11-12,17,19-20H,6,9-10,13-16H2,1-4H3
InChIKeyQYHFLNNJMTUEPO-UHFFFAOYSA-N
XLogP4.43
TPSA97.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.43
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 [6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The IUPAC name of [6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate (CID 174247756) is [6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate.
What is the SMILES notation for [6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The canonical SMILES for [6-cyclohexyloxy-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(OC2CCCCC2)[N+]1(C)[O-].
What is the InChIKey of [6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
The InChIKey is QYHFLNNJMTUEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O6S/c1-17(2)15-20-21(29-16-18-11-7-5-8-12-18)24-22(31-32(4,27)28)23(25(20,3)26)30-19-13-9-6-10-14-19/h5,7-8,11-12,17,19-20H,6,9-10,13-16H2,1-4H3.
What are the key properties of [6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate?
[6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate has a molecular weight of 466.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate is sourced from PubChem (CID 174247756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).