1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid

C15H25N2O4S- — CID 158934109

IUPAC1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid
SMILESC=CC(=O)CC(C)(C)CS(=O)(=O)O.CCCCn1c[c-]nc1
InChIInChI=1S/C8H14O4S.C7H11N2/c1-4-7(9)5-8(2,3)6-13(10,11)12;1-2-3-5-9-6-4-8-7-9/h4H,1,5-6H2,2-3H3,(H,10,11,12);6-7H,2-3,5H2,1H3/q;-1
InChIKeyJJKYBMSEEIPLOR-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.53
Rot. Bonds8

About 1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid

1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid (PubChem CID 158934109) has the molecular formula C15H25N2O4S- and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid
PubChem CID158934109
Molecular FormulaC15H25N2O4S-
Molecular Weight329.44 g/mol
Exact Mass329.15
IUPAC Name1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid
SMILESC=CC(=O)CC(C)(C)CS(=O)(=O)O.CCCCn1c[c-]nc1
InChIInChI=1S/C8H14O4S.C7H11N2/c1-4-7(9)5-8(2,3)6-13(10,11)12;1-2-3-5-9-6-4-8-7-9/h4H,1,5-6H2,2-3H3,(H,10,11,12);6-7H,2-3,5H2,1H3/q;-1
InChIKeyJJKYBMSEEIPLOR-UHFFFAOYSA-N
XLogP2.53
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-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 1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid?
The IUPAC name of 1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid (CID 158934109) is 1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid.
What is the SMILES notation for 1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid?
The canonical SMILES for 1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid is C=CC(=O)CC(C)(C)CS(=O)(=O)O.CCCCn1c[c-]nc1.
What is the InChIKey of 1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid?
The InChIKey is JJKYBMSEEIPLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S.C7H11N2/c1-4-7(9)5-8(2,3)6-13(10,11)12;1-2-3-5-9-6-4-8-7-9/h4H,1,5-6H2,2-3H3,(H,10,11,12);6-7H,2-3,5H2,1H3/q;-1.
What are the key properties of 1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid?
1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid has a molecular weight of 329.44 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4H-imidazol-4-ide;2,2-dimethyl-4-oxohex-5-ene-1-sulfonic acid is sourced from PubChem (CID 158934109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).