3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium

C18H20N2O3 — CID 5173123

IUPAC3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
SMILESCOc1ccccc1C1N(O)C(C)(C)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C18H20N2O3/c1-18(2)16(13-9-5-4-6-10-13)19(21)17(20(18)22)14-11-7-8-12-15(14)23-3/h4-12,17,22H,1-3H3
InChIKeyKUTABYUABZUUCP-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.18
Rot. Bonds3

About 3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium

3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium (PubChem CID 5173123) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium.

Molecular Properties

Compound Name3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
PubChem CID5173123
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
SMILESCOc1ccccc1C1N(O)C(C)(C)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C18H20N2O3/c1-18(2)16(13-9-5-4-6-10-13)19(21)17(20(18)22)14-11-7-8-12-15(14)23-3/h4-12,17,22H,1-3H3
InChIKeyKUTABYUABZUUCP-UHFFFAOYSA-N
XLogP3.18
TPSA58.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The IUPAC name of 3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium (CID 5173123) is 3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium.
What is the SMILES notation for 3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The canonical SMILES for 3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium is COc1ccccc1C1N(O)C(C)(C)C(c2ccccc2)=[N+]1[O-].
What is the InChIKey of 3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The InChIKey is KUTABYUABZUUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-18(2)16(13-9-5-4-6-10-13)19(21)17(20(18)22)14-11-7-8-12-15(14)23-3/h4-12,17,22H,1-3H3.
What are the key properties of 3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium has a molecular weight of 312.37 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-methoxyphenyl)-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium is sourced from PubChem (CID 5173123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).