(4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium

C29H27N2+ — CID 122220378

IUPAC(4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium
SMILESCc1ccccc1N1C=[N+](c2ccccc2C)[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C29H27N2/c1-22-13-9-11-19-26(22)30-21-31(27-20-12-10-14-23(27)2)29(25-17-7-4-8-18-25)28(30)24-15-5-3-6-16-24/h3-21,28-29H,1-2H3/q+1/t28-,29+
InChIKeyMURUSZVXPVJHHZ-ISILISOKSA-N
MW403.55 g/mol
LogP6.98
Rot. Bonds4

About (4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium

(4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium (PubChem CID 122220378) has the molecular formula C29H27N2+ and a molecular weight of 403.55 g/mol. Its IUPAC name is (4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name(4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium
PubChem CID122220378
Molecular FormulaC29H27N2+
Molecular Weight403.55 g/mol
Exact Mass403.22
IUPAC Name(4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium
SMILESCc1ccccc1N1C=[N+](c2ccccc2C)[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C29H27N2/c1-22-13-9-11-19-26(22)30-21-31(27-20-12-10-14-23(27)2)29(25-17-7-4-8-18-25)28(30)24-15-5-3-6-16-24/h3-21,28-29H,1-2H3/q+1/t28-,29+
InChIKeyMURUSZVXPVJHHZ-ISILISOKSA-N
XLogP6.98
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 134919504
(4R,5R)-1,3-bis[2,5-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 59047498
(4R,5R)-4,5-diphenyl-1-(2-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium tetrafluoroborate
CID 171371417
(4S,5S)-4,5-diphenyl-1-(3-phenylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium
CID 164665493
2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid
CID 102166302
(4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
CID 118988960
(5S)-5-methyl-1-(2-methylphenyl)-3,4-diphenyl-2-(trideuteriomethyl)imidazolidine
CID 162706060
(4S,5S)-1,3-bis[bis(2,3-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 51357445
(4S,5S)-1,3-bis[bis(2,5-dimethylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 51357723
(4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium
CID 138964935
(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
CID 134920072
2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol
CID 122382376

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of (4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium (CID 122220378) is (4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for (4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for (4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium is Cc1ccccc1N1C=[N+](c2ccccc2C)[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium?
The InChIKey is MURUSZVXPVJHHZ-ISILISOKSA-N. The full InChI is InChI=1S/C29H27N2/c1-22-13-9-11-19-26(22)30-21-31(27-20-12-10-14-23(27)2)29(25-17-7-4-8-18-25)28(30)24-15-5-3-6-16-24/h3-21,28-29H,1-2H3/q+1/t28-,29+.
What are the key properties of (4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium?
(4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium has a molecular weight of 403.55 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 122220378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).