3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium

C16H16N2O2 — CID 102509143

IUPAC3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium
SMILESCOc1ccc(N2CC=[N+]([O-])C2c2ccccc2)cc1
InChIInChI=1S/C16H16N2O2/c1-20-15-9-7-14(8-10-15)17-11-12-18(19)16(17)13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3
InChIKeyHDGLTCXXDDRXNN-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.80
Rot. Bonds3

About 3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium

3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium (PubChem CID 102509143) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium
PubChem CID102509143
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium
SMILESCOc1ccc(N2CC=[N+]([O-])C2c2ccccc2)cc1
InChIInChI=1S/C16H16N2O2/c1-20-15-9-7-14(8-10-15)17-11-12-18(19)16(17)13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3
InChIKeyHDGLTCXXDDRXNN-UHFFFAOYSA-N
XLogP2.80
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-(4-phenyliodoniophenyl)iodanium
CID 10259813
(4S,5R)-4,5-bis(4-methoxyphenyl)-1,3-diphenylimidazolidine
CID 10961096
(4-methoxyphenyl)-phenyliodanium bromide
CID 11058256
(2R,3R)-2-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)-3-phenylazetidine
CID 10495239
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
(2R)-2-(4-methoxyphenyl)-1-phenylpyrrolidine
CID 134967090
(4S)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10354907
(4S)-1-(4-methoxyphenyl)-N,4-diphenylazetidin-2-imine
CID 164624389
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
CID 173148685
CID 173148685
(5S)-1-(4-methoxyphenyl)-2,2-dimethyl-5-phenylpyrrolidine
CID 135021339

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium?
The IUPAC name of 3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium (CID 102509143) is 3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium?
The canonical SMILES for 3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium is COc1ccc(N2CC=[N+]([O-])C2c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium?
The InChIKey is HDGLTCXXDDRXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-20-15-9-7-14(8-10-15)17-11-12-18(19)16(17)13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium?
3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium has a molecular weight of 268.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium is sourced from PubChem (CID 102509143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).