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

C19H16Cl3N2+ — CID 1399892

IUPAC1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESClc1ccc(-c2c[n+](Cc3ccccc3Cl)c3n2CCC3)cc1Cl
InChIInChI=1S/C19H16Cl3N2/c20-15-5-2-1-4-14(15)11-23-12-18(24-9-3-6-19(23)24)13-7-8-16(21)17(22)10-13/h1-2,4-5,7-8,10,12H,3,6,9,11H2/q+1
InChIKeyAMAJRQISYCEGDR-UHFFFAOYSA-N
MW378.71 g/mol
LogP5.40
Rot. Bonds3

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

1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (PubChem CID 1399892) has the molecular formula C19H16Cl3N2+ and a molecular weight of 378.71 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
PubChem CID1399892
Molecular FormulaC19H16Cl3N2+
Molecular Weight378.71 g/mol
Exact Mass377.04
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESClc1ccc(-c2c[n+](Cc3ccccc3Cl)c3n2CCC3)cc1Cl
InChIInChI=1S/C19H16Cl3N2/c20-15-5-2-1-4-14(15)11-23-12-18(24-9-3-6-19(23)24)13-7-8-16(21)17(22)10-13/h1-2,4-5,7-8,10,12H,3,6,9,11H2/q+1
InChIKeyAMAJRQISYCEGDR-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 1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (CID 1399892) is 1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is Clc1ccc(-c2c[n+](Cc3ccccc3Cl)c3n2CCC3)cc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The InChIKey is AMAJRQISYCEGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N2/c20-15-5-2-1-4-14(15)11-23-12-18(24-9-3-6-19(23)24)13-7-8-16(21)17(22)10-13/h1-2,4-5,7-8,10,12H,3,6,9,11H2/q+1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-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 1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is sourced from PubChem (CID 1399892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).