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

C20H19Cl2N2O+ — CID 1409639

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESCOc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1
InChIInChI=1S/C20H19Cl2N2O/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/q+1
InChIKeyLFBPXWXKNNGRST-UHFFFAOYSA-N
MW374.29 g/mol
LogP4.75
Rot. Bonds4

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

1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (PubChem CID 1409639) has the molecular formula C20H19Cl2N2O+ and a molecular weight of 374.29 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.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
PubChem CID1409639
Molecular FormulaC20H19Cl2N2O+
Molecular Weight374.29 g/mol
Exact Mass373.09
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESCOc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1
InChIInChI=1S/C20H19Cl2N2O/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/q+1
InChIKeyLFBPXWXKNNGRST-UHFFFAOYSA-N
XLogP4.75
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 54.75
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?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (CID 1409639) is 1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.
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?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is COc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The InChIKey is LFBPXWXKNNGRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N2O/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/q+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?
1-[(3,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium has a molecular weight of 374.29 g/mol, XLogP of 4.75, 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 is sourced from PubChem (CID 1409639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).