2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid

C36H41N2O3S+ — CID 102166302

About 2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid

2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid (PubChem CID 102166302) has the molecular formula C36H41N2O3S+ and a molecular weight of 581.80 g/mol. Its IUPAC name is 2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid
• PubChem CID: 102166302
• Molecular Formula: C36H41N2O3S+
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.28
• IUPAC Name: 2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid
• SMILES: CC(C)c1cc(C(C)C)c([N+]2=CN(c3ccccc3S(=O)(=O)O)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c(C(C)C)c1
• InChI: InChI=1S/C36H40N2O3S/c1-24(2)29-21-30(25(3)4)36(31(22-29)26(5)6)38-23-37(32-19-13-14-20-33(32)42(39,40)41)34(27-15-9-7-10-16-27)35(38)28-17-11-8-12-18-28/h7-26,34-35H,1-6H3/p+1/t34-,35-/m0/s1
• InChIKey: VSYOBPVIHCBPGH-PXLJZGITSA-O
• XLogP: 8.98
• TPSA: 60.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid?

The IUPAC name of 2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid (CID 102166302) is 2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid.

What is the SMILES notation for 2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid?

The canonical SMILES for 2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid is CC(C)c1cc(C(C)C)c([N+]2=CN(c3ccccc3S(=O)(=O)O)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c(C(C)C)c1.

What is the InChIKey of 2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid?

The InChIKey is VSYOBPVIHCBPGH-PXLJZGITSA-O. The full InChI is InChI=1S/C36H40N2O3S/c1-24(2)29-21-30(25(3)4)36(31(22-29)26(5)6)38-23-37(32-19-13-14-20-33(32)42(39,40)41)34(27-15-9-7-10-16-27)35(38)28-17-11-8-12-18-28/h7-26,34-35H,1-6H3/p+1/t34-,35-/m0/s1.

What are the key properties of 2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid?

2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid has a molecular weight of 581.80 g/mol, XLogP of 8.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid is sourced from PubChem (CID 102166302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).