(4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium

C49H51N2+ — CID 51357445

About (4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium

(4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium (PubChem CID 51357445) has the molecular formula C49H51N2+ and a molecular weight of 667.96 g/mol. Its IUPAC name is (4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

• Compound Name: (4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium
• PubChem CID: 51357445
• Molecular Formula: C49H51N2+
• Molecular Weight: 667.96 g/mol
• Exact Mass: 667.40
• IUPAC Name: (4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium
• SMILES: Cc1cccc(C(c2cccc(C)c2C)N2C=[N+](C(c3cccc(C)c3C)c3cccc(C)c3C)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c1C
• InChI: InChI=1S/C49H51N2/c1-32-19-15-27-42(36(32)5)48(43-28-16-20-33(2)37(43)6)50-31-51(47(41-25-13-10-14-26-41)46(50)40-23-11-9-12-24-40)49(44-29-17-21-34(3)38(44)7)45-30-18-22-35(4)39(45)8/h9-31,46-49H,1-8H3/q+1/t46-,47-/m0/s1
• InChIKey: XXMUXQFFJAZZON-MVRBIKRMSA-N
• XLogP: 11.87
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.96
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium?

The IUPAC name of (4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium (CID 51357445) is (4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium.

What is the SMILES notation for (4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium?

The canonical SMILES for (4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium is Cc1cccc(C(c2cccc(C)c2C)N2C=[N+](C(c3cccc(C)c3C)c3cccc(C)c3C)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c1C.

What is the InChIKey of (4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium?

The InChIKey is XXMUXQFFJAZZON-MVRBIKRMSA-N. The full InChI is InChI=1S/C49H51N2/c1-32-19-15-27-42(36(32)5)48(43-28-16-20-33(2)37(43)6)50-31-51(47(41-25-13-10-14-26-41)46(50)40-23-11-9-12-24-40)49(44-29-17-21-34(3)38(44)7)45-30-18-22-35(4)39(45)8/h9-31,46-49H,1-8H3/q+1/t46-,47-/m0/s1.

What are the key properties of (4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium?

(4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium has a molecular weight of 667.96 g/mol, XLogP of 11.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 51357445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).