5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid

C18H30N2O8S2 — CID 88833689

IUPAC5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid
SMILESCCCCCCc1cc(-c2ccccc2)[n+](C)n1C.COS(=O)(=O)[O-].O=S(=O)(O)O
InChIInChI=1S/C17H25N2.CH4O4S.H2O4S/c1-4-5-6-10-13-16-14-17(19(3)18(16)2)15-11-8-7-9-12-15;1-5-6(2,3)4;1-5(2,3)4/h7-9,11-12,14H,4-6,10,13H2,1-3H3;1H3,(H,2,3,4);(H2,1,2,3,4)/q+1;;/p-1
InChIKeyZLVMECQXOMFPRA-UHFFFAOYSA-M
MW466.58 g/mol
LogP2.08
Rot. Bonds7

About 5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid

5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid (PubChem CID 88833689) has the molecular formula C18H30N2O8S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is 5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid.

Molecular Properties

Compound Name5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid
PubChem CID88833689
Molecular FormulaC18H30N2O8S2
Molecular Weight466.58 g/mol
Exact Mass466.14
IUPAC Name5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid
SMILESCCCCCCc1cc(-c2ccccc2)[n+](C)n1C.COS(=O)(=O)[O-].O=S(=O)(O)O
InChIInChI=1S/C17H25N2.CH4O4S.H2O4S/c1-4-5-6-10-13-16-14-17(19(3)18(16)2)15-11-8-7-9-12-15;1-5-6(2,3)4;1-5(2,3)4/h7-9,11-12,14H,4-6,10,13H2,1-3H3;1H3,(H,2,3,4);(H2,1,2,3,4)/q+1;;/p-1
InChIKeyZLVMECQXOMFPRA-UHFFFAOYSA-M
XLogP2.08
TPSA149.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid?
The IUPAC name of 5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid (CID 88833689) is 5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid.
What is the SMILES notation for 5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid?
The canonical SMILES for 5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid is CCCCCCc1cc(-c2ccccc2)[n+](C)n1C.COS(=O)(=O)[O-].O=S(=O)(O)O.
What is the InChIKey of 5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid?
The InChIKey is ZLVMECQXOMFPRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25N2.CH4O4S.H2O4S/c1-4-5-6-10-13-16-14-17(19(3)18(16)2)15-11-8-7-9-12-15;1-5-6(2,3)4;1-5(2,3)4/h7-9,11-12,14H,4-6,10,13H2,1-3H3;1H3,(H,2,3,4);(H2,1,2,3,4)/q+1;;/p-1.
What are the key properties of 5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid?
5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid has a molecular weight of 466.58 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1,2-dimethyl-3-phenylpyrazol-2-ium;methyl sulfate;sulfuric acid is sourced from PubChem (CID 88833689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).