2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium

C20H31N2+ — CID 87898259

IUPAC2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium
SMILESCCCCCCCCc1n(-c2ccccc2)cc[n+]1C(C)C
InChIInChI=1S/C20H31N2/c1-4-5-6-7-8-12-15-20-21(18(2)3)16-17-22(20)19-13-10-9-11-14-19/h9-11,13-14,16-18H,4-8,12,15H2,1-3H3/q+1
InChIKeyBLLJULHSXVUBEW-UHFFFAOYSA-N
MW299.48 g/mol
LogP5.25
Rot. Bonds9

About 2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium

2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium (PubChem CID 87898259) has the molecular formula C20H31N2+ and a molecular weight of 299.48 g/mol. Its IUPAC name is 2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium.

Molecular Properties

Compound Name2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium
PubChem CID87898259
Molecular FormulaC20H31N2+
Molecular Weight299.48 g/mol
Exact Mass299.25
IUPAC Name2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium
SMILESCCCCCCCCc1n(-c2ccccc2)cc[n+]1C(C)C
InChIInChI=1S/C20H31N2/c1-4-5-6-7-8-12-15-20-21(18(2)3)16-17-22(20)19-13-10-9-11-14-19/h9-11,13-14,16-18H,4-8,12,15H2,1-3H3/q+1
InChIKeyBLLJULHSXVUBEW-UHFFFAOYSA-N
XLogP5.25
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 55.25
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

2-hexadecyl-1-methyl-3-phenylimidazol-1-ium
CID 87896968
1-ethyl-2-nonyl-3-phenylimidazol-1-ium
CID 87809089
1-pentadecyl-3-phenyl-2-undecylimidazol-1-ium
CID 87810411
1-octadecyl-2-pentadecyl-3-phenylimidazol-1-ium
CID 87806987
1-dodecyl-2-pentyl-3-phenylimidazol-1-ium
CID 87811153
1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897585
1-phenyl-3-propyl-2-undecylimidazol-3-ium
CID 87809743
2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
CID 87896052
2-octadecyl-1-phenyl-3-propylimidazol-3-ium
CID 87807907
1-decyl-2-nonyl-3-phenylimidazol-1-ium
CID 87808367
1-butyl-3-phenyl-2-undecylimidazol-1-ium
CID 87808262
1-decyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897290

Frequently Asked Questions

What is the IUPAC name of 2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium?
The IUPAC name of 2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium (CID 87898259) is 2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium.
What is the SMILES notation for 2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium?
The canonical SMILES for 2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium is CCCCCCCCc1n(-c2ccccc2)cc[n+]1C(C)C.
What is the InChIKey of 2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium?
The InChIKey is BLLJULHSXVUBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N2/c1-4-5-6-7-8-12-15-20-21(18(2)3)16-17-22(20)19-13-10-9-11-14-19/h9-11,13-14,16-18H,4-8,12,15H2,1-3H3/q+1.
What are the key properties of 2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium?
2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium has a molecular weight of 299.48 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium is sourced from PubChem (CID 87898259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).