2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid

C26H23N2O2+ — CID 21218659

IUPAC2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid
SMILESO=C(O)CC1=C(c2ccccc2)C(c2ccccc2)=C2NCC[N+]12c1ccccc1
InChIInChI=1S/C26H22N2O2/c29-23(30)18-22-24(19-10-4-1-5-11-19)25(20-12-6-2-7-13-20)26-27-16-17-28(22,26)21-14-8-3-9-15-21/h1-15,27H,16-18H2/p+1
InChIKeyYHDKLUQYNAOZML-UHFFFAOYSA-O
MW395.48 g/mol
LogP4.87
Rot. Bonds5

About 2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid

2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid (PubChem CID 21218659) has the molecular formula C26H23N2O2+ and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid
PubChem CID21218659
Molecular FormulaC26H23N2O2+
Molecular Weight395.48 g/mol
Exact Mass395.18
IUPAC Name2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid
SMILESO=C(O)CC1=C(c2ccccc2)C(c2ccccc2)=C2NCC[N+]12c1ccccc1
InChIInChI=1S/C26H22N2O2/c29-23(30)18-22-24(19-10-4-1-5-11-19)25(20-12-6-2-7-13-20)26-27-16-17-28(22,26)21-14-8-3-9-15-21/h1-15,27H,16-18H2/p+1
InChIKeyYHDKLUQYNAOZML-UHFFFAOYSA-O
XLogP4.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid?
The IUPAC name of 2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid (CID 21218659) is 2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid.
What is the SMILES notation for 2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid?
The canonical SMILES for 2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid is O=C(O)CC1=C(c2ccccc2)C(c2ccccc2)=C2NCC[N+]12c1ccccc1.
What is the InChIKey of 2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid?
The InChIKey is YHDKLUQYNAOZML-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22N2O2/c29-23(30)18-22-24(19-10-4-1-5-11-19)25(20-12-6-2-7-13-20)26-27-16-17-28(22,26)21-14-8-3-9-15-21/h1-15,27H,16-18H2/p+1.
What are the key properties of 2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid?
2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid has a molecular weight of 395.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6,7-triphenyl-2,3-dihydro-1H-pyrrolo[1,2-a]imidazol-4-ium-5-yl)acetic acid is sourced from PubChem (CID 21218659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).