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

C20H19Cl3N2 — CID 12005697

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
SMILESCc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C20H19Cl2N2.ClH/c1-14-4-7-16(8-5-14)19-13-23(20-3-2-10-24(19)20)12-15-6-9-17(21)18(22)11-15;/h4-9,11,13H,2-3,10,12H2,1H3;1H/q+1;/p-1
InChIKeyRVEYUPORRVWHSU-UHFFFAOYSA-M
MW393.75 g/mol
LogP2.06
Rot. Bonds3

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

1-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (PubChem CID 12005697) has the molecular formula C20H19Cl3N2 and a molecular weight of 393.75 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
PubChem CID12005697
Molecular FormulaC20H19Cl3N2
Molecular Weight393.75 g/mol
Exact Mass392.06
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
SMILESCc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C20H19Cl2N2.ClH/c1-14-4-7-16(8-5-14)19-13-23(20-3-2-10-24(19)20)12-15-6-9-17(21)18(22)11-15;/h4-9,11,13H,2-3,10,12H2,1H3;1H/q+1;/p-1
InChIKeyRVEYUPORRVWHSU-UHFFFAOYSA-M
XLogP2.06
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 52.06
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-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (CID 12005697) is 1-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride is Cc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1.[Cl-].
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The InChIKey is RVEYUPORRVWHSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19Cl2N2.ClH/c1-14-4-7-16(8-5-14)19-13-23(20-3-2-10-24(19)20)12-15-6-9-17(21)18(22)11-15;/h4-9,11,13H,2-3,10,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
1-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride has a molecular weight of 393.75 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride is sourced from PubChem (CID 12005697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).