3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride

C19H17Cl3N2 — CID 16682378

IUPAC3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
SMILESClc1ccc(C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1.[Cl-]
InChIInChI=1S/C19H17Cl2N2.ClH/c20-16-7-3-14(4-8-16)12-22-13-18(23-11-1-2-19(22)23)15-5-9-17(21)10-6-15;/h3-10,13H,1-2,11-12H2;1H/q+1;/p-1
InChIKeyFBMBHVUGZJVISH-UHFFFAOYSA-M
MW379.72 g/mol
LogP1.75
Rot. Bonds3

About 3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride

3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (PubChem CID 16682378) has the molecular formula C19H17Cl3N2 and a molecular weight of 379.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
PubChem CID16682378
Molecular FormulaC19H17Cl3N2
Molecular Weight379.72 g/mol
Exact Mass378.05
IUPAC Name3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
SMILESClc1ccc(C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1.[Cl-]
InChIInChI=1S/C19H17Cl2N2.ClH/c20-16-7-3-14(4-8-16)12-22-13-18(23-11-1-2-19(22)23)15-5-9-17(21)10-6-15;/h3-10,13H,1-2,11-12H2;1H/q+1;/p-1
InChIKeyFBMBHVUGZJVISH-UHFFFAOYSA-M
XLogP1.75
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.72
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Clemizole Hydrochloride
CID 5309446
Clemizole
CID 2782
2-(4-Chlorophenyl)imidazo(1,2-a)pyridine
CID 745769
1-(4-Chlorobenzyl)-1H-benzimidazole
CID 853038
1-benzyl-5-phenyl-1H-imidazole
CID 10444038
1-phenyl-2-(p-tolyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide
CID 16682272
5H-Imidazo(1,2-a)azepinium, 1-((2,4-dichlorophenyl)methyl)-6,7,8,9-tetrahydro-3-phenyl-, bromide
CID 11568649
1-(4-Fluorobenzyl)-5-phenyl-1H-imidazole
CID 45103808
1-(4-Chlorobenzyl)-5-phenyl-1H-imidazole
CID 45103809
6-(4-Chlorophenyl)-2-phenylimidazo[1,2-a]pyridine
CID 58880630
6-Chloro-2-phenylimidazo[1,2-a]pyridine
CID 696181
6-Chloro-2-(4-chlorophenyl)imidazo(1,2-a)pyridine
CID 717647

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The IUPAC name of 3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (CID 16682378) is 3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride is Clc1ccc(C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1.[Cl-].
What is the InChIKey of 3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The InChIKey is FBMBHVUGZJVISH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17Cl2N2.ClH/c20-16-7-3-14(4-8-16)12-22-13-18(23-11-1-2-19(22)23)15-5-9-17(21)10-6-15;/h3-10,13H,1-2,11-12H2;1H/q+1;/p-1.
What are the key properties of 3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride has a molecular weight of 379.72 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride is sourced from PubChem (CID 16682378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).