2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide

C23H23BrCl2N2O — CID 44663628

IUPAC2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide
SMILESCC(C)c1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1.[Br-]
InChIInChI=1S/C23H23Cl2N2O.BrH/c1-15(2)16-5-7-17(8-6-16)22(28)14-26-13-21(27-11-3-4-23(26)27)18-9-10-19(24)20(25)12-18;/h5-10,12-13,15H,3-4,11,14H2,1-2H3;1H/q+1;/p-1
InChIKeyKKHSRIQHKYJMIY-UHFFFAOYSA-M
MW494.26 g/mol
LogP2.71
Rot. Bonds5

About 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide

2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide (PubChem CID 44663628) has the molecular formula C23H23BrCl2N2O and a molecular weight of 494.26 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide
PubChem CID44663628
Molecular FormulaC23H23BrCl2N2O
Molecular Weight494.26 g/mol
Exact Mass492.04
IUPAC Name2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide
SMILESCC(C)c1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1.[Br-]
InChIInChI=1S/C23H23Cl2N2O.BrH/c1-15(2)16-5-7-17(8-6-16)22(28)14-26-13-21(27-11-3-4-23(26)27)18-9-10-19(24)20(25)12-18;/h5-10,12-13,15H,3-4,11,14H2,1-2H3;1H/q+1;/p-1
InChIKeyKKHSRIQHKYJMIY-UHFFFAOYSA-M
XLogP2.71
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
CID 1398854
2-(3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 2027063
1-(2,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
CID 1397663
1-(4-chlorophenyl)-2-[3-(4-ethoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide
CID 56726113
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide
CID 1423422
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
CID 131666399
1-(4-ethylphenyl)-2-[3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone bromide
CID 44662656
N-cyclohexyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44664844
2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 1416598
N-benzyl-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
CID 44661659
1-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone
CID 34319491
2-[3-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone bromide
CID 44661714

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide (CID 44663628) is 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide is CC(C)c1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1.[Br-].
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide?
The InChIKey is KKHSRIQHKYJMIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23Cl2N2O.BrH/c1-15(2)16-5-7-17(8-6-16)22(28)14-26-13-21(27-11-3-4-23(26)27)18-9-10-19(24)20(25)12-18;/h5-10,12-13,15H,3-4,11,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide?
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide has a molecular weight of 494.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide is sourced from PubChem (CID 44663628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).