hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid

C8H18N2O7S2 — CID 173107070

IUPAChydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid
SMILESCN1C=CN(CCCCS(=O)(=O)O)C1.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C8H16N2O3S.H2O4S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;1-5(2,3)4/h5-6H,2-4,7-8H2,1H3,(H,11,12,13);(H2,1,2,3,4)
InChIKeyGCWKVWDYJOZIKH-UHFFFAOYSA-N
MW318.37 g/mol
LogP-0.55
Rot. Bonds5

About hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid

hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid (PubChem CID 173107070) has the molecular formula C8H18N2O7S2 and a molecular weight of 318.37 g/mol. Its IUPAC name is hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Namehydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid
PubChem CID173107070
Molecular FormulaC8H18N2O7S2
Molecular Weight318.37 g/mol
Exact Mass318.06
IUPAC Namehydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid
SMILESCN1C=CN(CCCCS(=O)(=O)O)C1.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C8H16N2O3S.H2O4S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;1-5(2,3)4/h5-6H,2-4,7-8H2,1H3,(H,11,12,13);(H2,1,2,3,4)
InChIKeyGCWKVWDYJOZIKH-UHFFFAOYSA-N
XLogP-0.55
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid?
The IUPAC name of hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid (CID 173107070) is hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid?
The canonical SMILES for hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid is CN1C=CN(CCCCS(=O)(=O)O)C1.O=S(=O)([O-])O.[H+].
What is the InChIKey of hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid?
The InChIKey is GCWKVWDYJOZIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S.H2O4S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;1-5(2,3)4/h5-6H,2-4,7-8H2,1H3,(H,11,12,13);(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid?
hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid has a molecular weight of 318.37 g/mol, XLogP of -0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;hydron;4-(3-methyl-2H-imidazol-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 173107070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).