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

C19H18BrClN2 — CID 16682538

IUPAC2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESCc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCC3)cc1.[Br-]
InChIInChI=1S/C19H18ClN2.BrH/c1-14-4-10-17(11-5-14)22-18(13-21-12-2-3-19(21)22)15-6-8-16(20)9-7-15;/h4-11,13H,2-3,12H2,1H3;1H/q+1;/p-1
InChIKeyGBAZJBUMOWQOHK-UHFFFAOYSA-M
MW389.72 g/mol
LogP1.34
Rot. Bonds2

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

2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (PubChem CID 16682538) has the molecular formula C19H18BrClN2 and a molecular weight of 389.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
PubChem CID16682538
Molecular FormulaC19H18BrClN2
Molecular Weight389.72 g/mol
Exact Mass388.03
IUPAC Name2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESCc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCC3)cc1.[Br-]
InChIInChI=1S/C19H18ClN2.BrH/c1-14-4-10-17(11-5-14)22-18(13-21-12-2-3-19(21)22)15-6-8-16(20)9-7-15;/h4-11,13H,2-3,12H2,1H3;1H/q+1;/p-1
InChIKeyGBAZJBUMOWQOHK-UHFFFAOYSA-M
XLogP1.34
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.72
LogP ≤ 51.34
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 2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The IUPAC name of 2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (CID 16682538) is 2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The canonical SMILES for 2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is Cc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCC3)cc1.[Br-].
What is the InChIKey of 2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The InChIKey is GBAZJBUMOWQOHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18ClN2.BrH/c1-14-4-10-17(11-5-14)22-18(13-21-12-2-3-19(21)22)15-6-8-16(20)9-7-15;/h4-11,13H,2-3,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide has a molecular weight of 389.72 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is sourced from PubChem (CID 16682538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).