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

C20H19Cl3N2O — CID 44661087

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
SMILESCOc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C20H19Cl2N2O.ClH/c1-25-16-7-5-15(6-8-16)19-13-23(20-3-2-10-24(19)20)12-14-4-9-17(21)18(22)11-14;/h4-9,11,13H,2-3,10,12H2,1H3;1H/q+1;/p-1
InChIKeyRDQRRELMZKXYKA-UHFFFAOYSA-M
MW409.74 g/mol
LogP1.76
Rot. Bonds4

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

1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (PubChem CID 44661087) has the molecular formula C20H19Cl3N2O and a molecular weight of 409.74 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
PubChem CID44661087
Molecular FormulaC20H19Cl3N2O
Molecular Weight409.74 g/mol
Exact Mass408.06
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride
SMILESCOc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C20H19Cl2N2O.ClH/c1-25-16-7-5-15(6-8-16)19-13-23(20-3-2-10-24(19)20)12-14-4-9-17(21)18(22)11-14;/h4-9,11,13H,2-3,10,12H2,1H3;1H/q+1;/p-1
InChIKeyRDQRRELMZKXYKA-UHFFFAOYSA-M
XLogP1.76
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.74
LogP ≤ 51.76
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-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride (CID 44661087) is 1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-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-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride is COc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1.[Cl-].
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
The InChIKey is RDQRRELMZKXYKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19Cl2N2O.ClH/c1-25-16-7-5-15(6-8-16)19-13-23(20-3-2-10-24(19)20)12-14-4-9-17(21)18(22)11-14;/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-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride?
1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride has a molecular weight of 409.74 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium chloride is sourced from PubChem (CID 44661087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).