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

C19H18BrClN2 — CID 12005730

IUPAC1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide
SMILESClc1cccc(C[n+]2cc(-c3ccccc3)n3c2CCC3)c1.[Br-]
InChIInChI=1S/C19H18ClN2.BrH/c20-17-9-4-6-15(12-17)13-21-14-18(16-7-2-1-3-8-16)22-11-5-10-19(21)22;/h1-4,6-9,12,14H,5,10-11,13H2;1H/q+1;/p-1
InChIKeyHAZWNZCKFPKELT-UHFFFAOYSA-M
MW389.72 g/mol
LogP1.09
Rot. Bonds3

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

1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide (PubChem CID 12005730) has the molecular formula C19H18BrClN2 and a molecular weight of 389.72 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide
PubChem CID12005730
Molecular FormulaC19H18BrClN2
Molecular Weight389.72 g/mol
Exact Mass388.03
IUPAC Name1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide
SMILESClc1cccc(C[n+]2cc(-c3ccccc3)n3c2CCC3)c1.[Br-]
InChIInChI=1S/C19H18ClN2.BrH/c20-17-9-4-6-15(12-17)13-21-14-18(16-7-2-1-3-8-16)22-11-5-10-19(21)22;/h1-4,6-9,12,14H,5,10-11,13H2;1H/q+1;/p-1
InChIKeyHAZWNZCKFPKELT-UHFFFAOYSA-M
XLogP1.09
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.72
LogP ≤ 51.09
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 1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide (CID 12005730) is 1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide is Clc1cccc(C[n+]2cc(-c3ccccc3)n3c2CCC3)c1.[Br-].
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide?
The InChIKey is HAZWNZCKFPKELT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18ClN2.BrH/c20-17-9-4-6-15(12-17)13-21-14-18(16-7-2-1-3-8-16)22-11-5-10-19(21)22;/h1-4,6-9,12,14H,5,10-11,13H2;1H/q+1;/p-1.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide?
1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide has a molecular weight of 389.72 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide is sourced from PubChem (CID 12005730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).