1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide

C16H20N2 — CID 139170193

IUPAC1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide
SMILESC=CCC[n+]1[c-]n(-c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C16H20N2/c1-5-6-7-17-8-9-18(12-17)16-14(3)10-13(2)11-15(16)4/h5,8-11H,1,6-7H2,2-4H3
InChIKeyDTPVRJKBGODYNC-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.07
Rot. Bonds4

About 1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide

1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide (PubChem CID 139170193) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide
PubChem CID139170193
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide
SMILESC=CCC[n+]1[c-]n(-c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C16H20N2/c1-5-6-7-17-8-9-18(12-17)16-14(3)10-13(2)11-15(16)4/h5,8-11H,1,6-7H2,2-4H3
InChIKeyDTPVRJKBGODYNC-UHFFFAOYSA-N
XLogP3.07
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide (CID 139170193) is 1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide is C=CCC[n+]1[c-]n(-c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide?
The InChIKey is DTPVRJKBGODYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c1-5-6-7-17-8-9-18(12-17)16-14(3)10-13(2)11-15(16)4/h5,8-11H,1,6-7H2,2-4H3.
What are the key properties of 1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide?
1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide has a molecular weight of 240.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 139170193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).