1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium

C31H37N2+ — CID 123883372

IUPAC1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
SMILESCc1ccccc1-c1n(-c2c(CC(C)C)cc(-c3ccccc3)cc2CC(C)C)cc[n+]1C
InChIInChI=1S/C31H37N2/c1-22(2)18-27-20-26(25-13-8-7-9-14-25)21-28(19-23(3)4)30(27)33-17-16-32(6)31(33)29-15-11-10-12-24(29)5/h7-17,20-23H,18-19H2,1-6H3/q+1
InChIKeyDTYFGIBIUBYVOY-UHFFFAOYSA-N
MW437.65 g/mol
LogP7.34
Rot. Bonds7

About 1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium

1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium (PubChem CID 123883372) has the molecular formula C31H37N2+ and a molecular weight of 437.65 g/mol. Its IUPAC name is 1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium.

Molecular Properties

Compound Name1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
PubChem CID123883372
Molecular FormulaC31H37N2+
Molecular Weight437.65 g/mol
Exact Mass437.30
IUPAC Name1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
SMILESCc1ccccc1-c1n(-c2c(CC(C)C)cc(-c3ccccc3)cc2CC(C)C)cc[n+]1C
InChIInChI=1S/C31H37N2/c1-22(2)18-27-20-26(25-13-8-7-9-14-25)21-28(19-23(3)4)30(27)33-17-16-32(6)31(33)29-15-11-10-12-24(29)5/h7-17,20-23H,18-19H2,1-6H3/q+1
InChIKeyDTYFGIBIUBYVOY-UHFFFAOYSA-N
XLogP7.34
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 57.34
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

1-(2,6-dipropylphenyl)-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 149275149
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-2-phenylimidazole
CID 58175669
1-(2,6-diethylphenyl)-3-methyl-2-(2-propan-2-ylphenyl)imidazol-3-ium
CID 144605200
1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium
CID 123147889
1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium
CID 158108447
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium
CID 166564082
2,4-dimethyl-6-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-1,3,5-triazine;1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)imidazol-3-ium;1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-2-(2-methylphenyl)imidazol-3-ium;ethane;1-methyl-2-(2-methylphenyl)-4-phenylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-pyridin-2-ylpyridin-1-ium
CID 158836320
1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;ethane;tris(yttrium)
CID 158292360
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium
CID 164740248
1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
CID 158788712
trimethyl-[1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium-4-yl]silane
CID 157442242

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium?
The IUPAC name of 1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium (CID 123883372) is 1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium.
What is the SMILES notation for 1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium?
The canonical SMILES for 1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium is Cc1ccccc1-c1n(-c2c(CC(C)C)cc(-c3ccccc3)cc2CC(C)C)cc[n+]1C.
What is the InChIKey of 1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium?
The InChIKey is DTYFGIBIUBYVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N2/c1-22(2)18-27-20-26(25-13-8-7-9-14-25)21-28(19-23(3)4)30(27)33-17-16-32(6)31(33)29-15-11-10-12-24(29)5/h7-17,20-23H,18-19H2,1-6H3/q+1.
What are the key properties of 1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium?
1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium has a molecular weight of 437.65 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium is sourced from PubChem (CID 123883372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).