1,3-dibenzyl-4-ethylimidazol-1-ium

C19H21N2+ — CID 2779369

IUPAC1,3-dibenzyl-4-ethylimidazol-1-ium
SMILESCCc1c[n+](Cc2ccccc2)cn1Cc1ccccc1
InChIInChI=1S/C19H21N2/c1-2-19-15-20(13-17-9-5-3-6-10-17)16-21(19)14-18-11-7-4-8-12-18/h3-12,15-16H,2,13-14H2,1H3/q+1
InChIKeyCSSPXLCHIZWKRN-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.43
Rot. Bonds5

About 1,3-dibenzyl-4-ethylimidazol-1-ium

1,3-dibenzyl-4-ethylimidazol-1-ium (PubChem CID 2779369) has the molecular formula C19H21N2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 1,3-dibenzyl-4-ethylimidazol-1-ium.

Molecular Properties

Compound Name1,3-dibenzyl-4-ethylimidazol-1-ium
PubChem CID2779369
Molecular FormulaC19H21N2+
Molecular Weight277.39 g/mol
Exact Mass277.17
IUPAC Name1,3-dibenzyl-4-ethylimidazol-1-ium
SMILESCCc1c[n+](Cc2ccccc2)cn1Cc1ccccc1
InChIInChI=1S/C19H21N2/c1-2-19-15-20(13-17-9-5-3-6-10-17)16-21(19)14-18-11-7-4-8-12-18/h3-12,15-16H,2,13-14H2,1H3/q+1
InChIKeyCSSPXLCHIZWKRN-UHFFFAOYSA-N
XLogP3.43
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-4-ethylimidazol-1-ium?
The IUPAC name of 1,3-dibenzyl-4-ethylimidazol-1-ium (CID 2779369) is 1,3-dibenzyl-4-ethylimidazol-1-ium.
What is the SMILES notation for 1,3-dibenzyl-4-ethylimidazol-1-ium?
The canonical SMILES for 1,3-dibenzyl-4-ethylimidazol-1-ium is CCc1c[n+](Cc2ccccc2)cn1Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-4-ethylimidazol-1-ium?
The InChIKey is CSSPXLCHIZWKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2/c1-2-19-15-20(13-17-9-5-3-6-10-17)16-21(19)14-18-11-7-4-8-12-18/h3-12,15-16H,2,13-14H2,1H3/q+1.
What are the key properties of 1,3-dibenzyl-4-ethylimidazol-1-ium?
1,3-dibenzyl-4-ethylimidazol-1-ium has a molecular weight of 277.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-4-ethylimidazol-1-ium is sourced from PubChem (CID 2779369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).