1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one

C21H24N2O — CID 139184096

IUPAC1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one
SMILESCc1cc(C)c(N2[C-]=[N+](c3c(C)cc(C)cc3C)CC2=O)c(C)c1
InChIInChI=1S/C21H24N2O/c1-13-7-15(3)20(16(4)8-13)22-11-19(24)23(12-22)21-17(5)9-14(2)10-18(21)6/h7-10H,11H2,1-6H3
InChIKeyDJILRJBTWONTLT-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.13
Rot. Bonds2

About 1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one

1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one (PubChem CID 139184096) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one
PubChem CID139184096
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one
SMILESCc1cc(C)c(N2[C-]=[N+](c3c(C)cc(C)cc3C)CC2=O)c(C)c1
InChIInChI=1S/C21H24N2O/c1-13-7-15(3)20(16(4)8-13)22-11-19(24)23(12-22)21-17(5)9-14(2)10-18(21)6/h7-10H,11H2,1-6H3
InChIKeyDJILRJBTWONTLT-UHFFFAOYSA-N
XLogP4.13
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one (CID 139184096) is 1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one is Cc1cc(C)c(N2[C-]=[N+](c3c(C)cc(C)cc3C)CC2=O)c(C)c1.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one?
The InChIKey is DJILRJBTWONTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-13-7-15(3)20(16(4)8-13)22-11-19(24)23(12-22)21-17(5)9-14(2)10-18(21)6/h7-10H,11H2,1-6H3.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one?
1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one has a molecular weight of 320.44 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one is sourced from PubChem (CID 139184096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).