1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium

C22H35N2+ — CID 123767429

IUPAC1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium
SMILESCCc1ccc(-n2cc[n+](C(C)(CC)CC(C)(CC)CC)c2)cc1
InChIInChI=1S/C22H35N2/c1-7-19-11-13-20(14-12-19)23-15-16-24(18-23)22(6,10-4)17-21(5,8-2)9-3/h11-16,18H,7-10,17H2,1-6H3/q+1
InChIKeyNOMGFLNCFLYMGS-UHFFFAOYSA-N
MW327.54 g/mol
LogP5.67
Rot. Bonds8

About 1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium

1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium (PubChem CID 123767429) has the molecular formula C22H35N2+ and a molecular weight of 327.54 g/mol. Its IUPAC name is 1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium
PubChem CID123767429
Molecular FormulaC22H35N2+
Molecular Weight327.54 g/mol
Exact Mass327.28
IUPAC Name1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium
SMILESCCc1ccc(-n2cc[n+](C(C)(CC)CC(C)(CC)CC)c2)cc1
InChIInChI=1S/C22H35N2/c1-7-19-11-13-20(14-12-19)23-15-16-24(18-23)22(6,10-4)17-21(5,8-2)9-3/h11-16,18H,7-10,17H2,1-6H3/q+1
InChIKeyNOMGFLNCFLYMGS-UHFFFAOYSA-N
XLogP5.67
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium?
The IUPAC name of 1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium (CID 123767429) is 1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium.
What is the SMILES notation for 1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium?
The canonical SMILES for 1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium is CCc1ccc(-n2cc[n+](C(C)(CC)CC(C)(CC)CC)c2)cc1.
What is the InChIKey of 1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium?
The InChIKey is NOMGFLNCFLYMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N2/c1-7-19-11-13-20(14-12-19)23-15-16-24(18-23)22(6,10-4)17-21(5,8-2)9-3/h11-16,18H,7-10,17H2,1-6H3/q+1.
What are the key properties of 1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium?
1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium has a molecular weight of 327.54 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-3,5-dimethylheptan-3-yl)-3-(4-ethylphenyl)imidazol-1-ium is sourced from PubChem (CID 123767429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).