1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium

C21H19N2S+ — CID 102216996

IUPAC1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium
SMILESc1ccc(Cn2cc[n+](Cc3ccccc3)c2-c2cccs2)cc1
InChIInChI=1S/C21H19N2S/c1-3-8-18(9-4-1)16-22-13-14-23(17-19-10-5-2-6-11-19)21(22)20-12-7-15-24-20/h1-15H,16-17H2/q+1
InChIKeyPHPCBSVUZJBCEY-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.60
Rot. Bonds5

About 1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium

1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium (PubChem CID 102216996) has the molecular formula C21H19N2S+ and a molecular weight of 331.46 g/mol. Its IUPAC name is 1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium.

Molecular Properties

Compound Name1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium
PubChem CID102216996
Molecular FormulaC21H19N2S+
Molecular Weight331.46 g/mol
Exact Mass331.13
IUPAC Name1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium
SMILESc1ccc(Cn2cc[n+](Cc3ccccc3)c2-c2cccs2)cc1
InChIInChI=1S/C21H19N2S/c1-3-8-18(9-4-1)16-22-13-14-23(17-19-10-5-2-6-11-19)21(22)20-12-7-15-24-20/h1-15H,16-17H2/q+1
InChIKeyPHPCBSVUZJBCEY-UHFFFAOYSA-N
XLogP4.60
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium
CID 11317560
1,3-dibenzyl-2-thiophen-2-yl-4,5-dihydroimidazol-1-ium hexafluorophosphate
CID 11317559
1-benzyl-3-heptyl-2-phenylimidazol-1-ium
CID 87811611
2-benzyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 2824517
1-benzyl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine
CID 59628497
1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylimidazole
CID 116621535
1-benzyl-4-thiophen-2-yltriazole
CID 11715687
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid
CID 82378437
3-benzyl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine;hydrobromide
CID 56726121
1-benzyl-2-ethyl-3-octadecylimidazol-1-ium
CID 87805529
1-benzyl-2-ethyl-3-tridecylimidazol-1-ium
CID 87896717

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium?
The IUPAC name of 1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium (CID 102216996) is 1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium.
What is the SMILES notation for 1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium?
The canonical SMILES for 1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium is c1ccc(Cn2cc[n+](Cc3ccccc3)c2-c2cccs2)cc1.
What is the InChIKey of 1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium?
The InChIKey is PHPCBSVUZJBCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2S/c1-3-8-18(9-4-1)16-22-13-14-23(17-19-10-5-2-6-11-19)21(22)20-12-7-15-24-20/h1-15H,16-17H2/q+1.
What are the key properties of 1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium?
1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium has a molecular weight of 331.46 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-thiophen-2-ylimidazol-1-ium is sourced from PubChem (CID 102216996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).