1-heptyl-2,3-diphenylimidazol-1-ium

C22H27N2+ — CID 87809749

IUPAC1-heptyl-2,3-diphenylimidazol-1-ium
SMILESCCCCCCC[n+]1ccn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H27N2/c1-2-3-4-5-12-17-23-18-19-24(21-15-10-7-11-16-21)22(23)20-13-8-6-9-14-20/h6-11,13-16,18-19H,2-5,12,17H2,1H3/q+1
InChIKeyFSJSEEBGOMXKEN-UHFFFAOYSA-N
MW319.47 g/mol
LogP5.40
Rot. Bonds8

About 1-heptyl-2,3-diphenylimidazol-1-ium

1-heptyl-2,3-diphenylimidazol-1-ium (PubChem CID 87809749) has the molecular formula C22H27N2+ and a molecular weight of 319.47 g/mol. Its IUPAC name is 1-heptyl-2,3-diphenylimidazol-1-ium.

Molecular Properties

Compound Name1-heptyl-2,3-diphenylimidazol-1-ium
PubChem CID87809749
Molecular FormulaC22H27N2+
Molecular Weight319.47 g/mol
Exact Mass319.22
IUPAC Name1-heptyl-2,3-diphenylimidazol-1-ium
SMILESCCCCCCC[n+]1ccn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H27N2/c1-2-3-4-5-12-17-23-18-19-24(21-15-10-7-11-16-21)22(23)20-13-8-6-9-14-20/h6-11,13-16,18-19H,2-5,12,17H2,1H3/q+1
InChIKeyFSJSEEBGOMXKEN-UHFFFAOYSA-N
XLogP5.40
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.47
LogP ≤ 55.40
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

1,2-diphenyl-3-tetradecylimidazol-3-ium
CID 87806578
1-nonadecyl-2,3-diphenylimidazol-1-ium
CID 87810380
1-butyl-2,3-diphenylimidazol-1-ium
CID 87808145
1-ethyl-2,3-diphenylimidazol-1-ium
CID 87805363
2-ethyl-1-phenyl-3-tetradecylimidazol-3-ium
CID 87806792
2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
CID 87807055
1-octadecyl-2-pentadecyl-3-phenylimidazol-1-ium
CID 87806987
1-pentadecyl-3-phenyl-2-undecylimidazol-1-ium
CID 87810411
2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
CID 87896052
1-dodecyl-2-pentyl-3-phenylimidazol-1-ium
CID 87811153
1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897585
1-decyl-2-nonyl-3-phenylimidazol-1-ium
CID 87808367

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2,3-diphenylimidazol-1-ium?
The IUPAC name of 1-heptyl-2,3-diphenylimidazol-1-ium (CID 87809749) is 1-heptyl-2,3-diphenylimidazol-1-ium.
What is the SMILES notation for 1-heptyl-2,3-diphenylimidazol-1-ium?
The canonical SMILES for 1-heptyl-2,3-diphenylimidazol-1-ium is CCCCCCC[n+]1ccn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-heptyl-2,3-diphenylimidazol-1-ium?
The InChIKey is FSJSEEBGOMXKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2/c1-2-3-4-5-12-17-23-18-19-24(21-15-10-7-11-16-21)22(23)20-13-8-6-9-14-20/h6-11,13-16,18-19H,2-5,12,17H2,1H3/q+1.
What are the key properties of 1-heptyl-2,3-diphenylimidazol-1-ium?
1-heptyl-2,3-diphenylimidazol-1-ium has a molecular weight of 319.47 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2,3-diphenylimidazol-1-ium is sourced from PubChem (CID 87809749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).