4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium

C19H20N2O2 — CID 11220556

IUPAC4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium
SMILESCC1=NC(c2ccc(OCc3ccccc3)cc2)=[N+]([O-])C1(C)C
InChIInChI=1S/C19H20N2O2/c1-14-19(2,3)21(22)18(20-14)16-9-11-17(12-10-16)23-13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyLWEAWPXEGPOYTF-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.78
Rot. Bonds4

About 4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium

4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium (PubChem CID 11220556) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium.

Molecular Properties

Compound Name4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium
PubChem CID11220556
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium
SMILESCC1=NC(c2ccc(OCc3ccccc3)cc2)=[N+]([O-])C1(C)C
InChIInChI=1S/C19H20N2O2/c1-14-19(2,3)21(22)18(20-14)16-9-11-17(12-10-16)23-13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyLWEAWPXEGPOYTF-UHFFFAOYSA-N
XLogP3.78
TPSA47.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethene;1-ethoxy-4-phenylmethoxybenzene
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2-methyl-4-(4-phenylmethoxyphenyl)-1,3-thiazole
CID 132533720
2,4-diethoxy-1-(4-phenylmethoxyphenyl)benzene
CID 54039072
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one
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1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium?
The IUPAC name of 4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium (CID 11220556) is 4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium.
What is the SMILES notation for 4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium?
The canonical SMILES for 4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium is CC1=NC(c2ccc(OCc3ccccc3)cc2)=[N+]([O-])C1(C)C.
What is the InChIKey of 4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium?
The InChIKey is LWEAWPXEGPOYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-14-19(2,3)21(22)18(20-14)16-9-11-17(12-10-16)23-13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3.
What are the key properties of 4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium?
4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium has a molecular weight of 308.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1-oxido-2-(4-phenylmethoxyphenyl)imidazol-1-ium is sourced from PubChem (CID 11220556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).