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

C19H16Cl3N2+ — CID 1387333

IUPAC3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESClc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1
InChIInChI=1S/C19H16Cl3N2/c20-15-6-4-14(5-7-15)18-12-23(19-2-1-9-24(18)19)11-13-3-8-16(21)17(22)10-13/h3-8,10,12H,1-2,9,11H2/q+1
InChIKeyIQNKPIJKSKBHMF-UHFFFAOYSA-N
MW378.71 g/mol
LogP5.40
Rot. Bonds3

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

3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (PubChem CID 1387333) has the molecular formula C19H16Cl3N2+ and a molecular weight of 378.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
PubChem CID1387333
Molecular FormulaC19H16Cl3N2+
Molecular Weight378.71 g/mol
Exact Mass377.04
IUPAC Name3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESClc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1
InChIInChI=1S/C19H16Cl3N2/c20-15-6-4-14(5-7-15)18-12-23(19-2-1-9-24(18)19)11-13-3-8-16(21)17(22)10-13/h3-8,10,12H,1-2,9,11H2/q+1
InChIKeyIQNKPIJKSKBHMF-UHFFFAOYSA-N
XLogP5.40
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.71
LogP ≤ 55.40
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 3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (CID 1387333) is 3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is Clc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The InChIKey is IQNKPIJKSKBHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N2/c20-15-6-4-14(5-7-15)18-12-23(19-2-1-9-24(18)19)11-13-3-8-16(21)17(22)10-13/h3-8,10,12H,1-2,9,11H2/q+1.
What are the key properties of 3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium has a molecular weight of 378.71 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is sourced from PubChem (CID 1387333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).