1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium

C33H49N2+ — CID 151792913

IUPAC1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
SMILESCCCCCCCCCCCCC(n1cc[n+](CC)c1)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C33H49N2/c1-4-6-7-8-9-10-11-12-13-20-25-32(35-27-26-34(5-2)29-35)33(3,31-23-18-15-19-24-31)28-30-21-16-14-17-22-30/h14-19,21-24,26-27,29,32H,4-13,20,25,28H2,1-3H3/q+1
InChIKeyRWZLQDABZIECEJ-UHFFFAOYSA-N
MW473.77 g/mol
LogP8.85
Rot. Bonds17

About 1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium

1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium (PubChem CID 151792913) has the molecular formula C33H49N2+ and a molecular weight of 473.77 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
PubChem CID151792913
Molecular FormulaC33H49N2+
Molecular Weight473.77 g/mol
Exact Mass473.39
IUPAC Name1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
SMILESCCCCCCCCCCCCC(n1cc[n+](CC)c1)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C33H49N2/c1-4-6-7-8-9-10-11-12-13-20-25-32(35-27-26-34(5-2)29-35)33(3,31-23-18-15-19-24-31)28-30-21-16-14-17-22-30/h14-19,21-24,26-27,29,32H,4-13,20,25,28H2,1-3H3/q+1
InChIKeyRWZLQDABZIECEJ-UHFFFAOYSA-N
XLogP8.85
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.77
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

1-hexadecyl-3-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazol-1-ium
CID 150881932
1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium
CID 151272636
1-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-tridecylimidazol-3-ium
CID 151999600
1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
CID 151105497
1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium
CID 150175514
1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium
CID 152532514
1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium
CID 162142963
1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium
CID 151340685
1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium
CID 150325533
1-ethyl-3-octan-2-ylimidazol-1-ium
CID 175596786
1-ethyl-2-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazole
CID 69397932
2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium
CID 91241520

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium?
The IUPAC name of 1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium (CID 151792913) is 1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium.
What is the SMILES notation for 1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium?
The canonical SMILES for 1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium is CCCCCCCCCCCCC(n1cc[n+](CC)c1)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium?
The InChIKey is RWZLQDABZIECEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N2/c1-4-6-7-8-9-10-11-12-13-20-25-32(35-27-26-34(5-2)29-35)33(3,31-23-18-15-19-24-31)28-30-21-16-14-17-22-30/h14-19,21-24,26-27,29,32H,4-13,20,25,28H2,1-3H3/q+1.
What are the key properties of 1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium?
1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium has a molecular weight of 473.77 g/mol, XLogP of 8.85, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium is sourced from PubChem (CID 151792913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).