1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium

C52H54N8+4 — CID 123558572

IUPAC1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium
SMILESc1ccc(C[n+]2ccn(Cc3ccc(C[n+]4ccn(CCc5ccccc5CCn5cc[n+](Cc6ccc(Cn7cc[n+](Cc8ccccc8)c7)cc6)c5)c4)cc3)c2)cc1
InChIInChI=1S/C52H54N8/c1-3-9-45(10-4-1)35-57-31-33-59(43-57)39-49-19-15-47(16-20-49)37-55-29-27-53(41-55)25-23-51-13-7-8-14-52(51)24-26-54-28-30-56(42-54)38-48-17-21-50(22-18-48)40-60-34-32-58(44-60)36-46-11-5-2-6-12-46/h1-22,27-34,41-44H,23-26,35-40H2/q+4
InChIKeyGEJZDXXNPDWXMJ-UHFFFAOYSA-N
MW791.06 g/mol
LogP6.82
Rot. Bonds18

About 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium

1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium (PubChem CID 123558572) has the molecular formula C52H54N8+4 and a molecular weight of 791.06 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium
PubChem CID123558572
Molecular FormulaC52H54N8+4
Molecular Weight791.06 g/mol
Exact Mass790.44
IUPAC Name1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium
SMILESc1ccc(C[n+]2ccn(Cc3ccc(C[n+]4ccn(CCc5ccccc5CCn5cc[n+](Cc6ccc(Cn7cc[n+](Cc8ccccc8)c7)cc6)c5)c4)cc3)c2)cc1
InChIInChI=1S/C52H54N8/c1-3-9-45(10-4-1)35-57-31-33-59(43-57)39-49-19-15-47(16-20-49)37-55-29-27-53(41-55)25-23-51-13-7-8-14-52(51)24-26-54-28-30-56(42-54)38-48-17-21-50(22-18-48)40-60-34-32-58(44-60)36-46-11-5-2-6-12-46/h1-22,27-34,41-44H,23-26,35-40H2/q+4
InChIKeyGEJZDXXNPDWXMJ-UHFFFAOYSA-N
XLogP6.82
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.06
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium?
The IUPAC name of 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium (CID 123558572) is 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium?
The canonical SMILES for 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium is c1ccc(C[n+]2ccn(Cc3ccc(C[n+]4ccn(CCc5ccccc5CCn5cc[n+](Cc6ccc(Cn7cc[n+](Cc8ccccc8)c7)cc6)c5)c4)cc3)c2)cc1.
What is the InChIKey of 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium?
The InChIKey is GEJZDXXNPDWXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N8/c1-3-9-45(10-4-1)35-57-31-33-59(43-57)39-49-19-15-47(16-20-49)37-55-29-27-53(41-55)25-23-51-13-7-8-14-52(51)24-26-54-28-30-56(42-54)38-48-17-21-50(22-18-48)40-60-34-32-58(44-60)36-46-11-5-2-6-12-46/h1-22,27-34,41-44H,23-26,35-40H2/q+4.
What are the key properties of 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium?
1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium has a molecular weight of 791.06 g/mol, XLogP of 6.82, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-[[3-[2-[2-[2-[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium-1-yl]ethyl]phenyl]ethyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium is sourced from PubChem (CID 123558572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).