3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile

C19H18N3+ — CID 15189288

IUPAC3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile
SMILESN#CCC[n+]1cc(-c2ccccc2)n(Cc2ccccc2)c1
InChIInChI=1S/C19H18N3/c20-12-7-13-21-15-19(18-10-5-2-6-11-18)22(16-21)14-17-8-3-1-4-9-17/h1-6,8-11,15-16H,7,13-14H2/q+1
InChIKeyHTRRZGPAKSTAFW-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.40
Rot. Bonds5

About 3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile

3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile (PubChem CID 15189288) has the molecular formula C19H18N3+ and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile
PubChem CID15189288
Molecular FormulaC19H18N3+
Molecular Weight288.37 g/mol
Exact Mass288.15
IUPAC Name3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile
SMILESN#CCC[n+]1cc(-c2ccccc2)n(Cc2ccccc2)c1
InChIInChI=1S/C19H18N3/c20-12-7-13-21-15-19(18-10-5-2-6-11-18)22(16-21)14-17-8-3-1-4-9-17/h1-6,8-11,15-16H,7,13-14H2/q+1
InChIKeyHTRRZGPAKSTAFW-UHFFFAOYSA-N
XLogP3.40
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile?
The IUPAC name of 3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile (CID 15189288) is 3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile?
The canonical SMILES for 3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile is N#CCC[n+]1cc(-c2ccccc2)n(Cc2ccccc2)c1.
What is the InChIKey of 3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile?
The InChIKey is HTRRZGPAKSTAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N3/c20-12-7-13-21-15-19(18-10-5-2-6-11-18)22(16-21)14-17-8-3-1-4-9-17/h1-6,8-11,15-16H,7,13-14H2/q+1.
What are the key properties of 3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile?
3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile has a molecular weight of 288.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile is sourced from PubChem (CID 15189288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).