(4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium

C30H35N2+ — CID 138964935

IUPAC(4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium
SMILESCCCc1ccccc1N1C=[N+](C2CCCCC2)[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C30H35N2/c1-2-14-24-15-12-13-22-28(24)32-23-31(27-20-10-5-11-21-27)29(25-16-6-3-7-17-25)30(32)26-18-8-4-9-19-26/h3-4,6-9,12-13,15-19,22-23,27,29-30H,2,5,10-11,14,20-21H2,1H3/q+1/t29-,30+/m0/s1
InChIKeyLUYWHAWNVOYEBT-XZWHSSHBSA-N
MW423.62 g/mol
LogP7.32
Rot. Bonds6

About (4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium

(4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium (PubChem CID 138964935) has the molecular formula C30H35N2+ and a molecular weight of 423.62 g/mol. Its IUPAC name is (4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name(4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium
PubChem CID138964935
Molecular FormulaC30H35N2+
Molecular Weight423.62 g/mol
Exact Mass423.28
IUPAC Name(4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium
SMILESCCCc1ccccc1N1C=[N+](C2CCCCC2)[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C30H35N2/c1-2-14-24-15-12-13-22-28(24)32-23-31(27-20-10-5-11-21-27)29(25-16-6-3-7-17-25)30(32)26-18-8-4-9-19-26/h3-4,6-9,12-13,15-19,22-23,27,29-30H,2,5,10-11,14,20-21H2,1H3/q+1/t29-,30+/m0/s1
InChIKeyLUYWHAWNVOYEBT-XZWHSSHBSA-N
XLogP7.32
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium with MolForge

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Related Compounds

2-[[(4S,5S)-3-(2,6-diethylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium-1-yl]methyl]phenol
CID 122382376
N-ethyl-1-(2-propylphenyl)piperidin-4-amine
CID 54963841
1-methyl-4-(2-propylphenyl)piperazine
CID 21034052
(4R,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 122220378
9-(2-propylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713140
(3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124766991
azane;1-(2-butylphenyl)piperidine
CID 70222464
3-ethyl-2-(2-propylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79917902
2,5-dimethyl-1-(2-propylphenyl)piperazine
CID 64938900
cyclohexylbenzene;1,4-diethylbenzene
CID 174429743
(2-cyclohexyl-3-propylphenyl)boronic acid
CID 54116276
2-methyl-6-[3-(2-propylphenyl)imidazol-4-yl]piperidine
CID 114719236

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium?
The IUPAC name of (4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium (CID 138964935) is (4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for (4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium?
The canonical SMILES for (4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium is CCCc1ccccc1N1C=[N+](C2CCCCC2)[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium?
The InChIKey is LUYWHAWNVOYEBT-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H35N2/c1-2-14-24-15-12-13-22-28(24)32-23-31(27-20-10-5-11-21-27)29(25-16-6-3-7-17-25)30(32)26-18-8-4-9-19-26/h3-4,6-9,12-13,15-19,22-23,27,29-30H,2,5,10-11,14,20-21H2,1H3/q+1/t29-,30+/m0/s1.
What are the key properties of (4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium?
(4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium has a molecular weight of 423.62 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-cyclohexyl-4,5-diphenyl-3-(2-propylphenyl)-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 138964935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).