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

C19H18Br2N2O — CID 2873800

IUPAC2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESCOc1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2CCC3)cc1.[Br-]
InChIInChI=1S/C19H18BrN2O.BrH/c1-23-17-10-8-16(9-11-17)22-18(13-21-12-2-3-19(21)22)14-4-6-15(20)7-5-14;/h4-11,13H,2-3,12H2,1H3;1H/q+1;/p-1
InChIKeyQXZNWXOOAGERLI-UHFFFAOYSA-M
MW450.17 g/mol
LogP1.15
Rot. Bonds3

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

2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (PubChem CID 2873800) has the molecular formula C19H18Br2N2O and a molecular weight of 450.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
PubChem CID2873800
Molecular FormulaC19H18Br2N2O
Molecular Weight450.17 g/mol
Exact Mass447.98
IUPAC Name2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide
SMILESCOc1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2CCC3)cc1.[Br-]
InChIInChI=1S/C19H18BrN2O.BrH/c1-23-17-10-8-16(9-11-17)22-18(13-21-12-2-3-19(21)22)14-4-6-15(20)7-5-14;/h4-11,13H,2-3,12H2,1H3;1H/q+1;/p-1
InChIKeyQXZNWXOOAGERLI-UHFFFAOYSA-M
XLogP1.15
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.17
LogP ≤ 51.15
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-Methoxy-phenyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CID 16235770
7-(4-Methoxy-phenyl)-5-p-tolyl-2,3-dihydro-imidazo[2,1-b]thiazol-7-ium
CID 12005570
1-(4-(difluoromethoxy)phenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 16682007
1-(4-Difluoromethoxy-phenyl)-3-p-tolyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium
CID 16682049
5-(4-bromophenyl)-N-(3-methoxybenzyl)-1-methyl-1H-imidazol-2-amine
CID 3929868
5-[(4-Bromophenyl)methyl]-2-(3-methoxyphenyl)imidazo[4,5-c]pyridine
CID 10363200
2-(4-Bromo-phenyl)-1-(4-methoxy-benzyl)-1H-imidazo[1,2-a]pyridin-4-ylium
CID 12005561
7-(4-Methoxyphenyl)-5-phenyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium
CID 770115
1-(4-Methoxyphenyl)-2-methylsulfanyl-4-phenylimidazole
CID 4133303
3-bromo-2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole hydrobromide
CID 6602577
2-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole hydrobromide
CID 6603264
6-(4-Bromophenyl)-2-(4-methoxyphenyl)-1-aza-4-azoniatricyclo[5.4.1.04,12]dodeca-2,4(12),6-triene bromide
CID 9551974

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The IUPAC name of 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide (CID 2873800) is 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide.
What is the SMILES notation for 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The canonical SMILES for 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is COc1ccc(-n2c(-c3ccc(Br)cc3)c[n+]3c2CCC3)cc1.[Br-].
What is the InChIKey of 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
The InChIKey is QXZNWXOOAGERLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18BrN2O.BrH/c1-23-17-10-8-16(9-11-17)22-18(13-21-12-2-3-19(21)22)14-4-6-15(20)7-5-14;/h4-11,13H,2-3,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide?
2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide has a molecular weight of 450.17 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium bromide is sourced from PubChem (CID 2873800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).