2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol

C32H33N2O+ — CID 122382376

IUPAC2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol
SMILESCCc1cccc(CC)c1N1C=[N+](Cc2ccccc2O)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H32N2O/c1-3-24-19-13-20-25(4-2)30(24)34-23-33(22-28-18-11-12-21-29(28)35)31(26-14-7-5-8-15-26)32(34)27-16-9-6-10-17-27/h5-21,23,31-32H,3-4,22H2,1-2H3/p+1/t31-,32-/m0/s1
InChIKeyLNBFAHUCDBKPNQ-ACHIHNKUSA-O
MW461.63 g/mol
LogP7.06
Rot. Bonds7

About 2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol

2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol (PubChem CID 122382376) has the molecular formula C32H33N2O+ and a molecular weight of 461.63 g/mol. Its IUPAC name is 2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol
PubChem CID122382376
Molecular FormulaC32H33N2O+
Molecular Weight461.63 g/mol
Exact Mass461.26
IUPAC Name2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol
SMILESCCc1cccc(CC)c1N1C=[N+](Cc2ccccc2O)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H32N2O/c1-3-24-19-13-20-25(4-2)30(24)34-23-33(22-28-18-11-12-21-29(28)35)31(26-14-7-5-8-15-26)32(34)27-16-9-6-10-17-27/h5-21,23,31-32H,3-4,22H2,1-2H3/p+1/t31-,32-/m0/s1
InChIKeyLNBFAHUCDBKPNQ-ACHIHNKUSA-O
XLogP7.06
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-1,3-bis(2,6-diethylphenyl)-4,5-diphenylimidazolidin-2-ide;palladium(2+)
CID 138970388
benzene;2-ethylphenol
CID 159726745
(4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium
CID 138964935
2-ethylphenol;1,3-xylene
CID 174948528
magnesium;2-ethylphenol;chloride
CID 173391731
2-ethylphenol;N-methylmethanamine
CID 118325670
2-(aminomethyl)-3-ethylphenol
CID 21467751
2-ethylphenol;formaldehyde;urea
CID 162140280
2-ethylphenol;2-phenylethanol
CID 157102342
(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
CID 134920072
(4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 122220378
2-ethylphenol;isocyanic acid
CID 172820401

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol?
The IUPAC name of 2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol (CID 122382376) is 2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol?
The canonical SMILES for 2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol is CCc1cccc(CC)c1N1C=[N+](Cc2ccccc2O)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of 2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol?
The InChIKey is LNBFAHUCDBKPNQ-ACHIHNKUSA-O. The full InChI is InChI=1S/C32H32N2O/c1-3-24-19-13-20-25(4-2)30(24)34-23-33(22-28-18-11-12-21-29(28)35)31(26-14-7-5-8-15-26)32(34)27-16-9-6-10-17-27/h5-21,23,31-32H,3-4,22H2,1-2H3/p+1/t31-,32-/m0/s1.
What are the key properties of 2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol?
2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol has a molecular weight of 461.63 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol is sourced from PubChem (CID 122382376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).