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

C21H23N2+ — CID 1400282

IUPAC3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESCc1ccc(C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1
InChIInChI=1S/C21H23N2/c1-16-5-9-18(10-6-16)14-22-15-20(23-13-3-4-21(22)23)19-11-7-17(2)8-12-19/h5-12,15H,3-4,13-14H2,1-2H3/q+1
InChIKeyNQBUFAQLVJECTQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.05
Rot. Bonds3

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

3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (PubChem CID 1400282) has the molecular formula C21H23N2+ and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
PubChem CID1400282
Molecular FormulaC21H23N2+
Molecular Weight303.43 g/mol
Exact Mass303.19
IUPAC Name3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
SMILESCc1ccc(C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1
InChIInChI=1S/C21H23N2/c1-16-5-9-18(10-6-16)14-22-15-20(23-13-3-4-21(22)23)19-11-7-17(2)8-12-19/h5-12,15H,3-4,13-14H2,1-2H3/q+1
InChIKeyNQBUFAQLVJECTQ-UHFFFAOYSA-N
XLogP4.05
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.05
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 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The IUPAC name of 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium (CID 1400282) is 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium.
What is the SMILES notation for 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The canonical SMILES for 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is Cc1ccc(C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
The InChIKey is NQBUFAQLVJECTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2/c1-16-5-9-18(10-6-16)14-22-15-20(23-13-3-4-21(22)23)19-11-7-17(2)8-12-19/h5-12,15H,3-4,13-14H2,1-2H3/q+1.
What are the key properties of 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium?
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium has a molecular weight of 303.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium is sourced from PubChem (CID 1400282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).