1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium

C26H29N2+ — CID 42643997

IUPAC1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium
SMILESCc1cc(C)c(C[N+]2=CN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C26H29N2/c1-20-16-21(2)25(22(3)17-20)18-27-14-15-28(19-27)26(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,16-17,19,26H,14-15,18H2,1-3H3/q+1
InChIKeyWRFLKCNTDNZTJZ-UHFFFAOYSA-N
MW369.53 g/mol
LogP5.26
Rot. Bonds5

About 1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium

1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium (PubChem CID 42643997) has the molecular formula C26H29N2+ and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium
PubChem CID42643997
Molecular FormulaC26H29N2+
Molecular Weight369.53 g/mol
Exact Mass369.23
IUPAC Name1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium
SMILESCc1cc(C)c(C[N+]2=CN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C26H29N2/c1-20-16-21(2)25(22(3)17-20)18-27-14-15-28(19-27)26(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,16-17,19,26H,14-15,18H2,1-3H3/q+1
InChIKeyWRFLKCNTDNZTJZ-UHFFFAOYSA-N
XLogP5.26
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.26
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

(1R,2S)-1,2-diphenyl-2-[(2,4,6-trimethylphenyl)methylamino]ethanol
CID 11772348
1-phenyl-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 62048044
1-benzhydryl-4,6,8-trimethylquinolin-2-one
CID 39765002
1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride
CID 139240229
2-[(1S)-2-hydroxy-1-phenylethyl]-3,5-dimethylphenol
CID 23628862
[2-(aziridin-1-yl)-4,6-dimethylphenyl]-diphenylsulfanium
CID 149225033
3-(4-benzhydrylpiperazin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 15645947
2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene
CID 106882583
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
(4S)-4-benzyl-1-[2,6-di(propan-2-yl)phenyl]-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium
CID 122212305
4-[(S)-(3-methylphenyl)-phenylmethyl]morpholine
CID 71608225
1-[(S)-(3-methylphenyl)-phenylmethyl]piperazine
CID 92754605

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium?
The IUPAC name of 1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium (CID 42643997) is 1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for 1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium?
The canonical SMILES for 1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium is Cc1cc(C)c(C[N+]2=CN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium?
The InChIKey is WRFLKCNTDNZTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2/c1-20-16-21(2)25(22(3)17-20)18-27-14-15-28(19-27)26(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,16-17,19,26H,14-15,18H2,1-3H3/q+1.
What are the key properties of 1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium?
1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium has a molecular weight of 369.53 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(2,4,6-trimethylphenyl)methyl]-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 42643997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).