1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium

C48H56N4+2 — CID 102574086

IUPAC1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium
SMILESCCCCCCCC[n+]1ccn(-c2ccc(-c3cccc4cc5cccc(-c6ccc(-n7cc[n+](CCCCCCCC)c7)cc6)c5cc34)cc2)c1
InChIInChI=1S/C48H56N4/c1-3-5-7-9-11-13-29-49-31-33-51(37-49)43-25-21-39(22-26-43)45-19-15-17-41-35-42-18-16-20-46(48(42)36-47(41)45)40-23-27-44(28-24-40)52-34-32-50(38-52)30-14-12-10-8-6-4-2/h15-28,31-38H,3-14,29-30H2,1-2H3/q+2
InChIKeyUYJJBBAHWCADDB-UHFFFAOYSA-N
MW689.00 g/mol
LogP12.20
Rot. Bonds18

About 1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium

1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium (PubChem CID 102574086) has the molecular formula C48H56N4+2 and a molecular weight of 689.00 g/mol. Its IUPAC name is 1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium.

Molecular Properties

Compound Name1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium
PubChem CID102574086
Molecular FormulaC48H56N4+2
Molecular Weight689.00 g/mol
Exact Mass688.45
IUPAC Name1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium
SMILESCCCCCCCC[n+]1ccn(-c2ccc(-c3cccc4cc5cccc(-c6ccc(-n7cc[n+](CCCCCCCC)c7)cc6)c5cc34)cc2)c1
InChIInChI=1S/C48H56N4/c1-3-5-7-9-11-13-29-49-31-33-51(37-49)43-25-21-39(22-26-43)45-19-15-17-41-35-42-18-16-20-46(48(42)36-47(41)45)40-23-27-44(28-24-40)52-34-32-50(38-52)30-14-12-10-8-6-4-2/h15-28,31-38H,3-14,29-30H2,1-2H3/q+2
InChIKeyUYJJBBAHWCADDB-UHFFFAOYSA-N
XLogP12.20
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.00
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium with MolForge

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Related Compounds

1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578
1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide
CID 86653188
1-(9H-fluoren-2-yl)-3-hexylimidazol-3-ium tetrafluoroborate
CID 131747832
ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate
CID 139253077
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253090
1-(10-methylundecyl)-3-phenylimidazol-1-ium
CID 87807041
bis(trifluoromethylsulfonyl)azanide;1-heptyl-3-phenylimidazol-1-ium
CID 50942295
1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838

Frequently Asked Questions

What is the IUPAC name of 1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium?
The IUPAC name of 1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium (CID 102574086) is 1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium.
What is the SMILES notation for 1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium?
The canonical SMILES for 1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium is CCCCCCCC[n+]1ccn(-c2ccc(-c3cccc4cc5cccc(-c6ccc(-n7cc[n+](CCCCCCCC)c7)cc6)c5cc34)cc2)c1.
What is the InChIKey of 1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium?
The InChIKey is UYJJBBAHWCADDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N4/c1-3-5-7-9-11-13-29-49-31-33-51(37-49)43-25-21-39(22-26-43)45-19-15-17-41-35-42-18-16-20-46(48(42)36-47(41)45)40-23-27-44(28-24-40)52-34-32-50(38-52)30-14-12-10-8-6-4-2/h15-28,31-38H,3-14,29-30H2,1-2H3/q+2.
What are the key properties of 1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium?
1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium has a molecular weight of 689.00 g/mol, XLogP of 12.20, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3-[4-[8-[4-(3-octylimidazol-3-ium-1-yl)phenyl]anthracen-1-yl]phenyl]imidazol-1-ium is sourced from PubChem (CID 102574086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).