4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide

C25H26N3OS2+ — CID 46931873

IUPAC4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide
SMILESCc1n(CCC(C(N)=O)(c2cccs2)c2cccs2)cc[n+]1C/C=C/c1ccccc1
InChIInChI=1S/C25H25N3OS2/c1-20-27(14-5-10-21-8-3-2-4-9-21)16-17-28(20)15-13-25(24(26)29,22-11-6-18-30-22)23-12-7-19-31-23/h2-12,16-19H,13-15H2,1H3,(H-,26,29)/p+1/b10-5+
InChIKeyREKKUXQQKAYDRO-BJMVGYQFSA-O
MW448.64 g/mol
LogP4.78
Rot. Bonds9

About 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide

4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide (PubChem CID 46931873) has the molecular formula C25H26N3OS2+ and a molecular weight of 448.64 g/mol. Its IUPAC name is 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide.

Molecular Properties

Compound Name4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide
PubChem CID46931873
Molecular FormulaC25H26N3OS2+
Molecular Weight448.64 g/mol
Exact Mass448.15
IUPAC Name4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide
SMILESCc1n(CCC(C(N)=O)(c2cccs2)c2cccs2)cc[n+]1C/C=C/c1ccccc1
InChIInChI=1S/C25H25N3OS2/c1-20-27(14-5-10-21-8-3-2-4-9-21)16-17-28(20)15-13-25(24(26)29,22-11-6-18-30-22)23-12-7-19-31-23/h2-12,16-19H,13-15H2,1H3,(H-,26,29)/p+1/b10-5+
InChIKeyREKKUXQQKAYDRO-BJMVGYQFSA-O
XLogP4.78
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide
CID 46931640
3-[2-methyl-3-(2-phenylethyl)imidazol-1-ium-1-yl]propyl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 87436589
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 87437446
(E)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-2-phenylethenesulfonamide
CID 90500202
(E)-N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2-phenylethenesulfonamide
CID 124878567
1-[1-(3-phenylprop-2-enyl)pyrrol-2-yl]ethanone
CID 79107239
2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium
CID 101166091
3-amino-3-thiophen-2-ylbutanoic acid
CID 55270951
1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 23770821
ethyl carbamate;stilbene
CID 175156091
1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
CID 171336477
ethyl (E,2R)-2-amino-2-ethyl-5-phenylpent-4-enoate
CID 146162572

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide?
The IUPAC name of 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide (CID 46931873) is 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide.
What is the SMILES notation for 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide?
The canonical SMILES for 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide is Cc1n(CCC(C(N)=O)(c2cccs2)c2cccs2)cc[n+]1C/C=C/c1ccccc1.
What is the InChIKey of 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide?
The InChIKey is REKKUXQQKAYDRO-BJMVGYQFSA-O. The full InChI is InChI=1S/C25H25N3OS2/c1-20-27(14-5-10-21-8-3-2-4-9-21)16-17-28(20)15-13-25(24(26)29,22-11-6-18-30-22)23-12-7-19-31-23/h2-12,16-19H,13-15H2,1H3,(H-,26,29)/p+1/b10-5+.
What are the key properties of 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide?
4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide has a molecular weight of 448.64 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide is sourced from PubChem (CID 46931873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).