3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium

C23H37N2+ — CID 69078057

IUPAC3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCC(C(C)CCc1ccccc1)[n+]1cc[nH]c1
InChIInChI=1S/C23H36N2/c1-3-4-5-6-7-8-12-15-23(25-19-18-24-20-25)21(2)16-17-22-13-10-9-11-14-22/h9-11,13-14,18-21,23H,3-8,12,15-17H2,1-2H3/p+1
InChIKeyYCBYIANYYWLDBA-UHFFFAOYSA-O
MW341.56 g/mol
LogP6.25
Rot. Bonds13

About 3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium

3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium (PubChem CID 69078057) has the molecular formula C23H37N2+ and a molecular weight of 341.56 g/mol. Its IUPAC name is 3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium
PubChem CID69078057
Molecular FormulaC23H37N2+
Molecular Weight341.56 g/mol
Exact Mass341.30
IUPAC Name3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCC(C(C)CCc1ccccc1)[n+]1cc[nH]c1
InChIInChI=1S/C23H36N2/c1-3-4-5-6-7-8-12-15-23(25-19-18-24-20-25)21(2)16-17-22-13-10-9-11-14-22/h9-11,13-14,18-21,23H,3-8,12,15-17H2,1-2H3/p+1
InChIKeyYCBYIANYYWLDBA-UHFFFAOYSA-O
XLogP6.25
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.56
LogP ≤ 56.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium?
The IUPAC name of 3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium (CID 69078057) is 3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium?
The canonical SMILES for 3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium is CCCCCCCCCC(C(C)CCc1ccccc1)[n+]1cc[nH]c1.
What is the InChIKey of 3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium?
The InChIKey is YCBYIANYYWLDBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H36N2/c1-3-4-5-6-7-8-12-15-23(25-19-18-24-20-25)21(2)16-17-22-13-10-9-11-14-22/h9-11,13-14,18-21,23H,3-8,12,15-17H2,1-2H3/p+1.
What are the key properties of 3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium?
3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium has a molecular weight of 341.56 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 69078057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).