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

C20H20Cl2N2 — CID 16682344

IUPAC1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
SMILESCc1ccc(-c2c[n+](Cc3ccc(Cl)cc3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C20H20ClN2.ClH/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;1H/q+1;/p-1
InChIKeyDJLQORYILYXRTR-UHFFFAOYSA-M
MW359.30 g/mol
LogP1.40
Rot. Bonds3

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

1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (PubChem CID 16682344) has the molecular formula C20H20Cl2N2 and a molecular weight of 359.30 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
PubChem CID16682344
Molecular FormulaC20H20Cl2N2
Molecular Weight359.30 g/mol
Exact Mass358.10
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
SMILESCc1ccc(-c2c[n+](Cc3ccc(Cl)cc3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C20H20ClN2.ClH/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;1H/q+1;/p-1
InChIKeyDJLQORYILYXRTR-UHFFFAOYSA-M
XLogP1.40
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 51.40
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 chloride?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (CID 16682344) is 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride is Cc1ccc(-c2c[n+](Cc3ccc(Cl)cc3)c3n2CCC3)cc1.[Cl-].
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The InChIKey is DJLQORYILYXRTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20ClN2.ClH/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;1H/q+1;/p-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 chloride?
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride has a molecular weight of 359.30 g/mol, XLogP of 1.40, 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 chloride is sourced from PubChem (CID 16682344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).