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

C20H20ClN2O+ — CID 942596

IUPAC1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESCOc1ccc(-c2c[n+](Cc3ccccc3Cl)c3n2CCC3)cc1
InChIInChI=1S/C20H20ClN2O/c1-24-17-10-8-15(9-11-17)19-14-22(20-7-4-12-23(19)20)13-16-5-2-3-6-18(16)21/h2-3,5-6,8-11,14H,4,7,12-13H2,1H3/q+1
InChIKeyTYQBVFAEPCLITM-UHFFFAOYSA-N
MW339.85 g/mol
LogP4.10
Rot. Bonds4

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

1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (PubChem CID 942596) has the molecular formula C20H20ClN2O+ and a molecular weight of 339.85 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
PubChem CID942596
Molecular FormulaC20H20ClN2O+
Molecular Weight339.85 g/mol
Exact Mass339.13
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESCOc1ccc(-c2c[n+](Cc3ccccc3Cl)c3n2CCC3)cc1
InChIInChI=1S/C20H20ClN2O/c1-24-17-10-8-15(9-11-17)19-14-22(20-7-4-12-23(19)20)13-16-5-2-3-6-18(16)21/h2-3,5-6,8-11,14H,4,7,12-13H2,1H3/q+1
InChIKeyTYQBVFAEPCLITM-UHFFFAOYSA-N
XLogP4.10
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (CID 942596) is 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is COc1ccc(-c2c[n+](Cc3ccccc3Cl)c3n2CCC3)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The InChIKey is TYQBVFAEPCLITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN2O/c1-24-17-10-8-15(9-11-17)19-14-22(20-7-4-12-23(19)20)13-16-5-2-3-6-18(16)21/h2-3,5-6,8-11,14H,4,7,12-13H2,1H3/q+1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium has a molecular weight of 339.85 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is sourced from PubChem (CID 942596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).