1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid

C16H15N2O2+ — CID 69079415

IUPAC1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid
SMILESO=C(O)C1=[N+](c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C16H14N2O2/c19-16(20)15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14/h1-10H,11-12H2/p+1
InChIKeyJYPBXCYUEJAQMZ-UHFFFAOYSA-O
MW267.31 g/mol
LogP2.33
Rot. Bonds3

About 1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid

1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid (PubChem CID 69079415) has the molecular formula C16H15N2O2+ and a molecular weight of 267.31 g/mol. Its IUPAC name is 1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid
PubChem CID69079415
Molecular FormulaC16H15N2O2+
Molecular Weight267.31 g/mol
Exact Mass267.11
IUPAC Name1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid
SMILESO=C(O)C1=[N+](c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C16H14N2O2/c19-16(20)15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14/h1-10H,11-12H2/p+1
InChIKeyJYPBXCYUEJAQMZ-UHFFFAOYSA-O
XLogP2.33
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1,3-diphenyl-4,5-dihydroimidazol-1-ium
CID 54523952
1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid
CID 89438435
1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one
CID 110873908
3-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545167
1,4-diphenyl-1,4-diazepane-5,7-dione
CID 13379326
2-oxo-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepine-6-carboxylic acid
CID 115933758
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745
1-ethyl-2,3-diphenyl-4,5-dihydroimidazol-1-ium
CID 14025433
ethane;3-phenyl-2-sulfanylideneimidazolidine-1-carboxamide
CID 143768759
4-amino-1-(3-fluorophenyl)piperidine-4-carboxylic acid
CID 117011798
5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
CID 174500100
3-[3-(3,5-difluorophenyl)-2-oxoimidazolidin-1-yl]benzoic acid
CID 10064450

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid?
The IUPAC name of 1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid (CID 69079415) is 1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid.
What is the SMILES notation for 1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid?
The canonical SMILES for 1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid is O=C(O)C1=[N+](c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of 1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid?
The InChIKey is JYPBXCYUEJAQMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N2O2/c19-16(20)15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14/h1-10H,11-12H2/p+1.
What are the key properties of 1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid?
1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-4,5-dihydroimidazol-1-ium-2-carboxylic acid is sourced from PubChem (CID 69079415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).