3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium

C24H39N2+ — CID 59630387

IUPAC3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium
SMILESCC(C)(C)C(C)(CCC[n+]1cc[nH]c1)C(C)(C)C(C)(C)c1ccccc1
InChIInChI=1S/C24H38N2/c1-21(2,3)24(8,15-12-17-26-18-16-25-19-26)23(6,7)22(4,5)20-13-10-9-11-14-20/h9-11,13-14,16,18-19H,12,15,17H2,1-8H3/p+1
InChIKeyOUHFWMJBEXOETM-UHFFFAOYSA-O
MW355.59 g/mol
LogP6.14
Rot. Bonds7

About 3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium

3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium (PubChem CID 59630387) has the molecular formula C24H39N2+ and a molecular weight of 355.59 g/mol. Its IUPAC name is 3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium
PubChem CID59630387
Molecular FormulaC24H39N2+
Molecular Weight355.59 g/mol
Exact Mass355.31
IUPAC Name3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium
SMILESCC(C)(C)C(C)(CCC[n+]1cc[nH]c1)C(C)(C)C(C)(C)c1ccccc1
InChIInChI=1S/C24H38N2/c1-21(2,3)24(8,15-12-17-26-18-16-25-19-26)23(6,7)22(4,5)20-13-10-9-11-14-20/h9-11,13-14,16,18-19H,12,15,17H2,1-8H3/p+1
InChIKeyOUHFWMJBEXOETM-UHFFFAOYSA-O
XLogP6.14
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.59
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium?
The IUPAC name of 3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium (CID 59630387) is 3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium?
The canonical SMILES for 3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium is CC(C)(C)C(C)(CCC[n+]1cc[nH]c1)C(C)(C)C(C)(C)c1ccccc1.
What is the InChIKey of 3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium?
The InChIKey is OUHFWMJBEXOETM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H38N2/c1-21(2,3)24(8,15-12-17-26-18-16-25-19-26)23(6,7)22(4,5)20-13-10-9-11-14-20/h9-11,13-14,16,18-19H,12,15,17H2,1-8H3/p+1.
What are the key properties of 3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium?
3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium has a molecular weight of 355.59 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-4,5,5,6-tetramethyl-6-phenylheptyl)-1H-imidazol-3-ium is sourced from PubChem (CID 59630387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).