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

C20H20ClN2+ — CID 939150

IUPAC1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESCc1ccc(-c2c[n+](Cc3ccc(Cl)cc3)c3n2CCC3)cc1
InChIInChI=1S/C20H20ClN2/c1-15-4-8-17(9-5-15)19-14-22(20-3-2-12-23(19)20)13-16-6-10-18(21)11-7-16/h4-11,14H,2-3,12-13H2,1H3/q+1
InChIKeyUTZZQJLEKCJZCN-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.40
Rot. Bonds3

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

1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (PubChem CID 939150) has the molecular formula C20H20ClN2+ and a molecular weight of 323.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
PubChem CID939150
Molecular FormulaC20H20ClN2+
Molecular Weight323.85 g/mol
Exact Mass323.13
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESCc1ccc(-c2c[n+](Cc3ccc(Cl)cc3)c3n2CCC3)cc1
InChIInChI=1S/C20H20ClN2/c1-15-4-8-17(9-5-15)19-14-22(20-3-2-12-23(19)20)13-16-6-10-18(21)11-7-16/h4-11,14H,2-3,12-13H2,1H3/q+1
InChIKeyUTZZQJLEKCJZCN-UHFFFAOYSA-N
XLogP4.40
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.40
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-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (CID 939150) is 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is Cc1ccc(-c2c[n+](Cc3ccc(Cl)cc3)c3n2CCC3)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The InChIKey is UTZZQJLEKCJZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN2/c1-15-4-8-17(9-5-15)19-14-22(20-3-2-12-23(19)20)13-16-6-10-18(21)11-7-16/h4-11,14H,2-3,12-13H2,1H3/q+1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium has a molecular weight of 323.85 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is sourced from PubChem (CID 939150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).