3-benzyl-2-tridecyl-1H-imidazol-3-ium

C23H37N2+ — CID 69390813

IUPAC3-benzyl-2-tridecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCc1[nH]cc[n+]1Cc1ccccc1
InChIInChI=1S/C23H36N2/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-24-19-20-25(23)21-22-16-13-12-14-17-22/h12-14,16-17,19-20H,2-11,15,18,21H2,1H3/p+1
InChIKeyFQDJHIBHAUOJFW-UHFFFAOYSA-O
MW341.56 g/mol
LogP6.20
Rot. Bonds14

About 3-benzyl-2-tridecyl-1H-imidazol-3-ium

3-benzyl-2-tridecyl-1H-imidazol-3-ium (PubChem CID 69390813) has the molecular formula C23H37N2+ and a molecular weight of 341.56 g/mol. Its IUPAC name is 3-benzyl-2-tridecyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-benzyl-2-tridecyl-1H-imidazol-3-ium
PubChem CID69390813
Molecular FormulaC23H37N2+
Molecular Weight341.56 g/mol
Exact Mass341.30
IUPAC Name3-benzyl-2-tridecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCc1[nH]cc[n+]1Cc1ccccc1
InChIInChI=1S/C23H36N2/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-24-19-20-25(23)21-22-16-13-12-14-17-22/h12-14,16-17,19-20H,2-11,15,18,21H2,1H3/p+1
InChIKeyFQDJHIBHAUOJFW-UHFFFAOYSA-O
XLogP6.20
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-benzyl-2-tridecyl-1H-imidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium
CID 90889143
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
3-benzyl-2-[(14S)-octacosan-14-yl]-1H-imidazol-3-ium
CID 91489441
3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium
CID 69405007
3-benzyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91512997
3-benzyl-2-[(10S)-docosan-10-yl]-1H-imidazol-3-ium
CID 91029121
3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium
CID 91125557
1-benzyl-4-tetradecylpyridin-1-ium
CID 69393999
pentadecane;pentadecylbenzene
CID 174970881
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-tridecyl-1H-imidazol-3-ium?
The IUPAC name of 3-benzyl-2-tridecyl-1H-imidazol-3-ium (CID 69390813) is 3-benzyl-2-tridecyl-1H-imidazol-3-ium.
What is the SMILES notation for 3-benzyl-2-tridecyl-1H-imidazol-3-ium?
The canonical SMILES for 3-benzyl-2-tridecyl-1H-imidazol-3-ium is CCCCCCCCCCCCCc1[nH]cc[n+]1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-tridecyl-1H-imidazol-3-ium?
The InChIKey is FQDJHIBHAUOJFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H36N2/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-24-19-20-25(23)21-22-16-13-12-14-17-22/h12-14,16-17,19-20H,2-11,15,18,21H2,1H3/p+1.
What are the key properties of 3-benzyl-2-tridecyl-1H-imidazol-3-ium?
3-benzyl-2-tridecyl-1H-imidazol-3-ium has a molecular weight of 341.56 g/mol, XLogP of 6.20, 14 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-tridecyl-1H-imidazol-3-ium is sourced from PubChem (CID 69390813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).