1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride

C13H25ClN4O4S — CID 159891025

IUPAC1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride
SMILESCCn1cc[n+](C)c1.COS(=O)(=O)[O-].Cc1[nH][nH+]c(C)c1C.[Cl-]
InChIInChI=1S/C6H10N2.C6H11N2.CH4O4S.ClH/c1-4-5(2)7-8-6(4)3;1-3-8-5-4-7(2)6-8;1-5-6(2,3)4;/h1-3H3,(H,7,8);4-6H,3H2,1-2H3;1H3,(H,2,3,4);1H/q;+1;;/p-1
InChIKeyRFVVKCUANAWKQX-UHFFFAOYSA-M
MW368.89 g/mol
LogP-2.82
Rot. Bonds2

About 1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride

1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride (PubChem CID 159891025) has the molecular formula C13H25ClN4O4S and a molecular weight of 368.89 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride
PubChem CID159891025
Molecular FormulaC13H25ClN4O4S
Molecular Weight368.89 g/mol
Exact Mass368.13
IUPAC Name1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride
SMILESCCn1cc[n+](C)c1.COS(=O)(=O)[O-].Cc1[nH][nH+]c(C)c1C.[Cl-]
InChIInChI=1S/C6H10N2.C6H11N2.CH4O4S.ClH/c1-4-5(2)7-8-6(4)3;1-3-8-5-4-7(2)6-8;1-5-6(2,3)4;/h1-3H3,(H,7,8);4-6H,3H2,1-2H3;1H3,(H,2,3,4);1H/q;+1;;/p-1
InChIKeyRFVVKCUANAWKQX-UHFFFAOYSA-M
XLogP-2.82
TPSA105.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 5-2.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride (CID 159891025) is 1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride is CCn1cc[n+](C)c1.COS(=O)(=O)[O-].Cc1[nH][nH+]c(C)c1C.[Cl-].
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride?
The InChIKey is RFVVKCUANAWKQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10N2.C6H11N2.CH4O4S.ClH/c1-4-5(2)7-8-6(4)3;1-3-8-5-4-7(2)6-8;1-5-6(2,3)4;/h1-3H3,(H,7,8);4-6H,3H2,1-2H3;1H3,(H,2,3,4);1H/q;+1;;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride?
1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride has a molecular weight of 368.89 g/mol, XLogP of -2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;methyl sulfate;3,4,5-trimethyl-1H-pyrazol-2-ium;chloride is sourced from PubChem (CID 159891025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).