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

C29H25ClN2O2 — CID 44563948

IUPAC(4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride
SMILESO=C(O)[C@]1(c2ccccc2)NC(c2ccccc2)=[N+](Cc2ccccc2)[C@@H]1c1ccccc1.[Cl-]
InChIInChI=1S/C29H24N2O2.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;/h1-20,26H,21H2,(H,32,33);1H/t26-,29-;/m1./s1
InChIKeyAQTDJEWMBZNSJJ-OVWBULDYSA-N
MW468.98 g/mol
LogP1.97
Rot. Bonds6

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

(4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride (PubChem CID 44563948) has the molecular formula C29H25ClN2O2 and a molecular weight of 468.98 g/mol. Its IUPAC name is (4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride.

Molecular Properties

Compound Name(4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride
PubChem CID44563948
Molecular FormulaC29H25ClN2O2
Molecular Weight468.98 g/mol
Exact Mass468.16
IUPAC Name(4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride
SMILESO=C(O)[C@]1(c2ccccc2)NC(c2ccccc2)=[N+](Cc2ccccc2)[C@@H]1c1ccccc1.[Cl-]
InChIInChI=1S/C29H24N2O2.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;/h1-20,26H,21H2,(H,32,33);1H/t26-,29-;/m1./s1
InChIKeyAQTDJEWMBZNSJJ-OVWBULDYSA-N
XLogP1.97
TPSA52.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride with MolForge

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Launch Full Analysis

Related Compounds

(4R*,5R*)-1-Benzyl-2,4,5-triphenyl-4,5-dihydro-1H-imidazole-4-carboxylic acid ethyl ester
CID 25210570
ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231810
(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride
CID 11669972
ethyl (4R,5R)-3-benzyl-4-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591590
ethyl 3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25261861
methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231639
methyl (4R,5R)-3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 44591521
methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate
CID 44591522
methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 44591523
propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591542
propan-2-yl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591543
ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591609

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride?
The IUPAC name of (4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride (CID 44563948) is (4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride.
What is the SMILES notation for (4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride?
The canonical SMILES for (4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride is O=C(O)[C@]1(c2ccccc2)NC(c2ccccc2)=[N+](Cc2ccccc2)[C@@H]1c1ccccc1.[Cl-].
What is the InChIKey of (4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride?
The InChIKey is AQTDJEWMBZNSJJ-OVWBULDYSA-N. The full InChI is InChI=1S/C29H24N2O2.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;/h1-20,26H,21H2,(H,32,33);1H/t26-,29-;/m1./s1.
What are the key properties of (4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride?
(4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride has a molecular weight of 468.98 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride is sourced from PubChem (CID 44563948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).