1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium

C20H31N2O+ — CID 123869602

IUPAC1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium
SMILESCCC(C)(CC)CC(C)(C)[n+]1ccn(-c2ccc(OC)cc2)c1
InChIInChI=1S/C20H31N2O/c1-7-20(5,8-2)15-19(3,4)22-14-13-21(16-22)17-9-11-18(23-6)12-10-17/h9-14,16H,7-8,15H2,1-6H3/q+1
InChIKeyFOFBWOQNDHAJMO-UHFFFAOYSA-N
MW315.48 g/mol
LogP4.72
Rot. Bonds7

About 1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium

1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium (PubChem CID 123869602) has the molecular formula C20H31N2O+ and a molecular weight of 315.48 g/mol. Its IUPAC name is 1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium.

Molecular Properties

Compound Name1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium
PubChem CID123869602
Molecular FormulaC20H31N2O+
Molecular Weight315.48 g/mol
Exact Mass315.24
IUPAC Name1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium
SMILESCCC(C)(CC)CC(C)(C)[n+]1ccn(-c2ccc(OC)cc2)c1
InChIInChI=1S/C20H31N2O/c1-7-20(5,8-2)15-19(3,4)22-14-13-21(16-22)17-9-11-18(23-6)12-10-17/h9-14,16H,7-8,15H2,1-6H3/q+1
InChIKeyFOFBWOQNDHAJMO-UHFFFAOYSA-N
XLogP4.72
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium?
The IUPAC name of 1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium (CID 123869602) is 1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium.
What is the SMILES notation for 1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium?
The canonical SMILES for 1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium is CCC(C)(CC)CC(C)(C)[n+]1ccn(-c2ccc(OC)cc2)c1.
What is the InChIKey of 1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium?
The InChIKey is FOFBWOQNDHAJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N2O/c1-7-20(5,8-2)15-19(3,4)22-14-13-21(16-22)17-9-11-18(23-6)12-10-17/h9-14,16H,7-8,15H2,1-6H3/q+1.
What are the key properties of 1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium?
1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium has a molecular weight of 315.48 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-2,4-dimethylhexan-2-yl)-3-(4-methoxyphenyl)imidazol-1-ium is sourced from PubChem (CID 123869602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).