N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride

C21H20Cl3N3O2 — CID 131666497

IUPACN-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
SMILESCOc1ccc(-c2c[n+](C/C([O-])=N/c3c(Cl)cccc3Cl)c3n2CCC3)cc1.Cl
InChIInChI=1S/C21H19Cl2N3O2.ClH/c1-28-15-9-7-14(8-10-15)18-12-25(20-6-3-11-26(18)20)13-19(27)24-21-16(22)4-2-5-17(21)23;/h2,4-5,7-10,12H,3,6,11,13H2,1H3;1H
InChIKeyGKMGJMXTWDMHGG-UHFFFAOYSA-N
MW452.77 g/mol
LogP4.22
Rot. Bonds5

About N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride

N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride (PubChem CID 131666497) has the molecular formula C21H20Cl3N3O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
PubChem CID131666497
Molecular FormulaC21H20Cl3N3O2
Molecular Weight452.77 g/mol
Exact Mass451.06
IUPAC NameN-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride
SMILESCOc1ccc(-c2c[n+](C/C([O-])=N/c3c(Cl)cccc3Cl)c3n2CCC3)cc1.Cl
InChIInChI=1S/C21H19Cl2N3O2.ClH/c1-28-15-9-7-14(8-10-15)18-12-25(20-6-3-11-26(18)20)13-19(27)24-21-16(22)4-2-5-17(21)23;/h2,4-5,7-10,12H,3,6,11,13H2,1H3;1H
InChIKeyGKMGJMXTWDMHGG-UHFFFAOYSA-N
XLogP4.22
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.77
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride?
The IUPAC name of N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride (CID 131666497) is N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride?
The canonical SMILES for N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride is COc1ccc(-c2c[n+](C/C([O-])=N/c3c(Cl)cccc3Cl)c3n2CCC3)cc1.Cl.
What is the InChIKey of N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride?
The InChIKey is GKMGJMXTWDMHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2.ClH/c1-28-15-9-7-14(8-10-15)18-12-25(20-6-3-11-26(18)20)13-19(27)24-21-16(22)4-2-5-17(21)23;/h2,4-5,7-10,12H,3,6,11,13H2,1H3;1H.
What are the key properties of N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride?
N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride has a molecular weight of 452.77 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanimidate;hydrochloride is sourced from PubChem (CID 131666497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).