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

C19H18ClN2+ — CID 939146

IUPAC1-[(2-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESClc1ccccc1C[n+]1cc(-c2ccccc2)n2c1CCC2
InChIInChI=1S/C19H18ClN2/c20-17-10-5-4-9-16(17)13-21-14-18(15-7-2-1-3-8-15)22-12-6-11-19(21)22/h1-5,7-10,14H,6,11-13H2/q+1
InChIKeyWJTRDPWPQSRTMK-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.09
Rot. Bonds3

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

1-[(2-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (PubChem CID 939146) has the molecular formula C19H18ClN2+ and a molecular weight of 309.82 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
PubChem CID939146
Molecular FormulaC19H18ClN2+
Molecular Weight309.82 g/mol
Exact Mass309.12
IUPAC Name1-[(2-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESClc1ccccc1C[n+]1cc(-c2ccccc2)n2c1CCC2
InChIInChI=1S/C19H18ClN2/c20-17-10-5-4-9-16(17)13-21-14-18(15-7-2-1-3-8-15)22-12-6-11-19(21)22/h1-5,7-10,14H,6,11-13H2/q+1
InChIKeyWJTRDPWPQSRTMK-UHFFFAOYSA-N
XLogP4.09
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.09
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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (CID 939146) is 1-[(2-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is Clc1ccccc1C[n+]1cc(-c2ccccc2)n2c1CCC2.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The InChIKey is WJTRDPWPQSRTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN2/c20-17-10-5-4-9-16(17)13-21-14-18(15-7-2-1-3-8-15)22-12-6-11-19(21)22/h1-5,7-10,14H,6,11-13H2/q+1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
1-[(2-chlorophenyl)methyl]-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium has a molecular weight of 309.82 g/mol, XLogP of 4.09, 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-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is sourced from PubChem (CID 939146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).