1-ethyl-2-nonyl-3-phenylimidazol-1-ium

C20H31N2+ — CID 87809089

IUPAC1-ethyl-2-nonyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CC
InChIInChI=1S/C20H31N2/c1-3-5-6-7-8-9-13-16-20-21(4-2)17-18-22(20)19-14-11-10-12-15-19/h10-12,14-15,17-18H,3-9,13,16H2,1-2H3/q+1
InChIKeyICCLRTYVZZYDRH-UHFFFAOYSA-N
MW299.48 g/mol
LogP5.08
Rot. Bonds10

About 1-ethyl-2-nonyl-3-phenylimidazol-1-ium

1-ethyl-2-nonyl-3-phenylimidazol-1-ium (PubChem CID 87809089) has the molecular formula C20H31N2+ and a molecular weight of 299.48 g/mol. Its IUPAC name is 1-ethyl-2-nonyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-2-nonyl-3-phenylimidazol-1-ium
PubChem CID87809089
Molecular FormulaC20H31N2+
Molecular Weight299.48 g/mol
Exact Mass299.25
IUPAC Name1-ethyl-2-nonyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CC
InChIInChI=1S/C20H31N2/c1-3-5-6-7-8-9-13-16-20-21(4-2)17-18-22(20)19-14-11-10-12-15-19/h10-12,14-15,17-18H,3-9,13,16H2,1-2H3/q+1
InChIKeyICCLRTYVZZYDRH-UHFFFAOYSA-N
XLogP5.08
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 55.08
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-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
2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
CID 87896052
1-phenyl-3-propyl-2-undecylimidazol-3-ium
CID 87809743
1-decyl-2-nonyl-3-phenylimidazol-1-ium
CID 87808367
2-octadecyl-1-phenyl-3-propylimidazol-3-ium
CID 87807907
1-butyl-3-phenyl-2-undecylimidazol-1-ium
CID 87808262
1-decyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897290
2-hexadecyl-1-methyl-3-phenylimidazol-1-ium
CID 87896968
2-octyl-1-phenyl-3-propan-2-ylimidazol-3-ium
CID 87898259

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-nonyl-3-phenylimidazol-1-ium?
The IUPAC name of 1-ethyl-2-nonyl-3-phenylimidazol-1-ium (CID 87809089) is 1-ethyl-2-nonyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 1-ethyl-2-nonyl-3-phenylimidazol-1-ium?
The canonical SMILES for 1-ethyl-2-nonyl-3-phenylimidazol-1-ium is CCCCCCCCCc1n(-c2ccccc2)cc[n+]1CC.
What is the InChIKey of 1-ethyl-2-nonyl-3-phenylimidazol-1-ium?
The InChIKey is ICCLRTYVZZYDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N2/c1-3-5-6-7-8-9-13-16-20-21(4-2)17-18-22(20)19-14-11-10-12-15-19/h10-12,14-15,17-18H,3-9,13,16H2,1-2H3/q+1.
What are the key properties of 1-ethyl-2-nonyl-3-phenylimidazol-1-ium?
1-ethyl-2-nonyl-3-phenylimidazol-1-ium has a molecular weight of 299.48 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-nonyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 87809089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).