2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate

C25H26N2O3S — CID 57326655

IUPAC2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate
SMILESC[C@@H](c1ccccc1)N1C=[N+](Cc2ccccc2S(=O)(=O)[O-])[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C25H26N2O3S/c1-20(22-12-6-3-7-13-22)26-18-24(16-21-10-4-2-5-11-21)27(19-26)17-23-14-8-9-15-25(23)31(28,29)30/h2-15,19-20,24H,16-18H2,1H3/t20-,24-/m0/s1
InChIKeyXXYVDSHHQBKUDF-RDPSFJRHSA-N
MW434.56 g/mol
LogP3.82
Rot. Bonds7

About 2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate

2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate (PubChem CID 57326655) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate.

Molecular Properties

Compound Name2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate
PubChem CID57326655
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate
SMILESC[C@@H](c1ccccc1)N1C=[N+](Cc2ccccc2S(=O)(=O)[O-])[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C25H26N2O3S/c1-20(22-12-6-3-7-13-22)26-18-24(16-21-10-4-2-5-11-21)27(19-26)17-23-14-8-9-15-25(23)31(28,29)30/h2-15,19-20,24H,16-18H2,1H3/t20-,24-/m0/s1
InChIKeyXXYVDSHHQBKUDF-RDPSFJRHSA-N
XLogP3.82
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate 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 2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate?
The IUPAC name of 2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate (CID 57326655) is 2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate.
What is the SMILES notation for 2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate?
The canonical SMILES for 2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate is C[C@@H](c1ccccc1)N1C=[N+](Cc2ccccc2S(=O)(=O)[O-])[C@@H](Cc2ccccc2)C1.
What is the InChIKey of 2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate?
The InChIKey is XXYVDSHHQBKUDF-RDPSFJRHSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-20(22-12-6-3-7-13-22)26-18-24(16-21-10-4-2-5-11-21)27(19-26)17-23-14-8-9-15-25(23)31(28,29)30/h2-15,19-20,24H,16-18H2,1H3/t20-,24-/m0/s1.
What are the key properties of 2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate?
2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate has a molecular weight of 434.56 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-5-benzyl-3-[(1S)-1-phenylethyl]-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate is sourced from PubChem (CID 57326655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).