(4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride

C30H26Cl4N2O2 — CID 139113946

About (4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride

(4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride (PubChem CID 139113946) has the molecular formula C30H26Cl4N2O2 and a molecular weight of 588.36 g/mol. Its IUPAC name is (4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride.

Molecular Properties

• Compound Name: (4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride
• PubChem CID: 139113946
• Molecular Formula: C30H26Cl4N2O2
• Molecular Weight: 588.36 g/mol
• Exact Mass: 586.07
• IUPAC Name: (4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride
• SMILES: ClC(Cl)Cl.O=C(O)[C@@]1(c2ccccc2)NC(c2ccccc2)=[N+](Cc2ccccc2)[C@H]1c1ccccc1.[Cl-]
• InChI: InChI=1S/C29H24N2O2.CHCl3.ClH/c32-28(33)29(25-19-11-4-12-20-25)26(23-15-7-2-8-16-23)31(21-22-13-5-1-6-14-22)27(30-29)24-17-9-3-10-18-24;2-1(3)4;/h1-20,26H,21H2,(H,32,33);1H;1H/t26-,29-;;/m0../s1
• InChIKey: YWZASIGNFYMZON-YYURLFHOSA-N
• XLogP: 3.96
• TPSA: 52.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.36
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride?

The IUPAC name of (4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride (CID 139113946) is (4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride.

What is the SMILES notation for (4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride?

The canonical SMILES for (4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride is ClC(Cl)Cl.O=C(O)[C@@]1(c2ccccc2)NC(c2ccccc2)=[N+](Cc2ccccc2)[C@H]1c1ccccc1.[Cl-].

What is the InChIKey of (4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride?

The InChIKey is YWZASIGNFYMZON-YYURLFHOSA-N. The full InChI is InChI=1S/C29H24N2O2.CHCl3.ClH/c32-28(33)29(25-19-11-4-12-20-25)26(23-15-7-2-8-16-23)31(21-22-13-5-1-6-14-22)27(30-29)24-17-9-3-10-18-24;2-1(3)4;/h1-20,26H,21H2,(H,32,33);1H;1H/t26-,29-;;/m0../s1.

What are the key properties of (4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride?

(4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride has a molecular weight of 588.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid;chloroform;chloride is sourced from PubChem (CID 139113946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).