1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one

C20H21N2OS+ — CID 19903001

IUPAC1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1n(C)c(-c2ccccc2)c(-c2ccccc2)[n+]1C
InChIInChI=1S/C20H21N2OS/c1-15(23)14-24-20-21(2)18(16-10-6-4-7-11-16)19(22(20)3)17-12-8-5-9-13-17/h4-13H,14H2,1-3H3/q+1
InChIKeyWZGYLAYXBGODOV-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.86
Rot. Bonds5

About 1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one

1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one (PubChem CID 19903001) has the molecular formula C20H21N2OS+ and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one
PubChem CID19903001
Molecular FormulaC20H21N2OS+
Molecular Weight337.47 g/mol
Exact Mass337.14
IUPAC Name1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1n(C)c(-c2ccccc2)c(-c2ccccc2)[n+]1C
InChIInChI=1S/C20H21N2OS/c1-15(23)14-24-20-21(2)18(16-10-6-4-7-11-16)19(22(20)3)17-12-8-5-9-13-17/h4-13H,14H2,1-3H3/q+1
InChIKeyWZGYLAYXBGODOV-UHFFFAOYSA-N
XLogP3.86
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.86
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 1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
The IUPAC name of 1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one (CID 19903001) is 1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
The canonical SMILES for 1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one is CC(=O)CSc1n(C)c(-c2ccccc2)c(-c2ccccc2)[n+]1C.
What is the InChIKey of 1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
The InChIKey is WZGYLAYXBGODOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2OS/c1-15(23)14-24-20-21(2)18(16-10-6-4-7-11-16)19(22(20)3)17-12-8-5-9-13-17/h4-13H,14H2,1-3H3/q+1.
What are the key properties of 1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one has a molecular weight of 337.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-4,5-diphenylimidazol-1-ium-2-yl)sulfanylpropan-2-one is sourced from PubChem (CID 19903001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).