2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate

C26H28N2O3S — CID 57326649

IUPAC2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate
SMILESCc1cc(C)c(N2C=[N+](Cc3ccccc3S(=O)(=O)[O-])[C@@H](Cc3ccccc3)C2)c(C)c1
InChIInChI=1S/C26H28N2O3S/c1-19-13-20(2)26(21(3)14-19)28-17-24(15-22-9-5-4-6-10-22)27(18-28)16-23-11-7-8-12-25(23)32(29,30)31/h4-14,18,24H,15-17H2,1-3H3/t24-/m0/s1
InChIKeyBRGGRVWDXOTHBW-DEOSSOPVSA-N
MW448.59 g/mol
LogP4.19
Rot. Bonds6

About 2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate

2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate (PubChem CID 57326649) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate.

Molecular Properties

Compound Name2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate
PubChem CID57326649
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate
SMILESCc1cc(C)c(N2C=[N+](Cc3ccccc3S(=O)(=O)[O-])[C@@H](Cc3ccccc3)C2)c(C)c1
InChIInChI=1S/C26H28N2O3S/c1-19-13-20(2)26(21(3)14-19)28-17-24(15-22-9-5-4-6-10-22)27(18-28)16-23-11-7-8-12-25(23)32(29,30)31/h4-14,18,24H,15-17H2,1-3H3/t24-/m0/s1
InChIKeyBRGGRVWDXOTHBW-DEOSSOPVSA-N
XLogP4.19
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate?
The IUPAC name of 2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate (CID 57326649) is 2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate.
What is the SMILES notation for 2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate?
The canonical SMILES for 2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate is Cc1cc(C)c(N2C=[N+](Cc3ccccc3S(=O)(=O)[O-])[C@@H](Cc3ccccc3)C2)c(C)c1.
What is the InChIKey of 2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate?
The InChIKey is BRGGRVWDXOTHBW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-19-13-20(2)26(21(3)14-19)28-17-24(15-22-9-5-4-6-10-22)27(18-28)16-23-11-7-8-12-25(23)32(29,30)31/h4-14,18,24H,15-17H2,1-3H3/t24-/m0/s1.
What are the key properties of 2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate?
2-[[(5S)-5-benzyl-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate has a molecular weight of 448.59 g/mol, XLogP of 4.19, 6 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-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]methyl]benzenesulfonate is sourced from PubChem (CID 57326649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).