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

C19H17BrCl2N2 — CID 12005787

IUPAC3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide
SMILESClc1ccc(-c2c[n+](Cc3cccc(Cl)c3)c3n2CCC3)cc1.[Br-]
InChIInChI=1S/C19H17Cl2N2.BrH/c20-16-8-6-15(7-9-16)18-13-22(19-5-2-10-23(18)19)12-14-3-1-4-17(21)11-14;/h1,3-4,6-9,11,13H,2,5,10,12H2;1H/q+1;/p-1
InChIKeyHGESLHIXUNSPJS-UHFFFAOYSA-M
MW424.17 g/mol
LogP1.75
Rot. Bonds3

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

3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide (PubChem CID 12005787) has the molecular formula C19H17BrCl2N2 and a molecular weight of 424.17 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide
PubChem CID12005787
Molecular FormulaC19H17BrCl2N2
Molecular Weight424.17 g/mol
Exact Mass422.00
IUPAC Name3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide
SMILESClc1ccc(-c2c[n+](Cc3cccc(Cl)c3)c3n2CCC3)cc1.[Br-]
InChIInChI=1S/C19H17Cl2N2.BrH/c20-16-8-6-15(7-9-16)18-13-22(19-5-2-10-23(18)19)12-14-3-1-4-17(21)11-14;/h1,3-4,6-9,11,13H,2,5,10,12H2;1H/q+1;/p-1
InChIKeyHGESLHIXUNSPJS-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 ≤ 500424.17
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide (CID 12005787) is 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide is Clc1ccc(-c2c[n+](Cc3cccc(Cl)c3)c3n2CCC3)cc1.[Br-].
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide?
The InChIKey is HGESLHIXUNSPJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17Cl2N2.BrH/c20-16-8-6-15(7-9-16)18-13-22(19-5-2-10-23(18)19)12-14-3-1-4-17(21)11-14;/h1,3-4,6-9,11,13H,2,5,10,12H2;1H/q+1;/p-1.
What are the key properties of 3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide?
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide has a molecular weight of 424.17 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-[(3-chlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide is sourced from PubChem (CID 12005787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).