2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide

C26H28BrN3O — CID 87512110

IUPAC2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide
SMILESCC(=O)C[n+]1ccn(C2CCC(C(C#N)(c3ccccc3)c3ccccc3)C2)c1C.[Br-]
InChIInChI=1S/C26H28N3O.BrH/c1-20(30)18-28-15-16-29(21(28)2)25-14-13-24(17-25)26(19-27,22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3-12,15-16,24-25H,13-14,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyMALDDULNYAUVII-UHFFFAOYSA-M
MW478.43 g/mol
LogP1.53
Rot. Bonds6

About 2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide

2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide (PubChem CID 87512110) has the molecular formula C26H28BrN3O and a molecular weight of 478.43 g/mol. Its IUPAC name is 2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide.

Molecular Properties

Compound Name2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide
PubChem CID87512110
Molecular FormulaC26H28BrN3O
Molecular Weight478.43 g/mol
Exact Mass477.14
IUPAC Name2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide
SMILESCC(=O)C[n+]1ccn(C2CCC(C(C#N)(c3ccccc3)c3ccccc3)C2)c1C.[Br-]
InChIInChI=1S/C26H28N3O.BrH/c1-20(30)18-28-15-16-29(21(28)2)25-14-13-24(17-25)26(19-27,22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3-12,15-16,24-25H,13-14,17-18H2,1-2H3;1H/q+1;/p-1
InChIKeyMALDDULNYAUVII-UHFFFAOYSA-M
XLogP1.53
TPSA49.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide?
The IUPAC name of 2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide (CID 87512110) is 2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide.
What is the SMILES notation for 2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide?
The canonical SMILES for 2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide is CC(=O)C[n+]1ccn(C2CCC(C(C#N)(c3ccccc3)c3ccccc3)C2)c1C.[Br-].
What is the InChIKey of 2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide?
The InChIKey is MALDDULNYAUVII-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28N3O.BrH/c1-20(30)18-28-15-16-29(21(28)2)25-14-13-24(17-25)26(19-27,22-9-5-3-6-10-22)23-11-7-4-8-12-23;/h3-12,15-16,24-25H,13-14,17-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide?
2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide has a molecular weight of 478.43 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-methyl-3-(2-oxopropyl)imidazol-3-ium-1-yl]cyclopentyl]-2,2-diphenylacetonitrile bromide is sourced from PubChem (CID 87512110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).