1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid

C16H11Cl4N2O2+ — CID 89438435

IUPAC1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid
SMILESO=C(O)C1=[N+](c2c(Cl)cccc2Cl)CCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C16H10Cl4N2O2/c17-9-3-1-4-10(18)13(9)21-7-8-22(15(21)16(23)24)14-11(19)5-2-6-12(14)20/h1-6H,7-8H2/p+1
InChIKeyHYXASSJZLMKELS-UHFFFAOYSA-O
MW405.09 g/mol
LogP4.95
Rot. Bonds3

About 1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid

1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid (PubChem CID 89438435) has the molecular formula C16H11Cl4N2O2+ and a molecular weight of 405.09 g/mol. Its IUPAC name is 1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid
PubChem CID89438435
Molecular FormulaC16H11Cl4N2O2+
Molecular Weight405.09 g/mol
Exact Mass402.96
IUPAC Name1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid
SMILESO=C(O)C1=[N+](c2c(Cl)cccc2Cl)CCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C16H10Cl4N2O2/c17-9-3-1-4-10(18)13(9)21-7-8-22(15(21)16(23)24)14-11(19)5-2-6-12(14)20/h1-6H,7-8H2/p+1
InChIKeyHYXASSJZLMKELS-UHFFFAOYSA-O
XLogP4.95
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.09
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid?
The IUPAC name of 1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid (CID 89438435) is 1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid.
What is the SMILES notation for 1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid?
The canonical SMILES for 1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid is O=C(O)C1=[N+](c2c(Cl)cccc2Cl)CCN1c1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid?
The InChIKey is HYXASSJZLMKELS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H10Cl4N2O2/c17-9-3-1-4-10(18)13(9)21-7-8-22(15(21)16(23)24)14-11(19)5-2-6-12(14)20/h1-6H,7-8H2/p+1.
What are the key properties of 1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid?
1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid has a molecular weight of 405.09 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dichlorophenyl)-4,5-dihydroimidazol-1-ium-2-carboxylic acid is sourced from PubChem (CID 89438435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).