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

C51H52N8+4 — CID 123647937

IUPAC1-benzyl-3-[[4-[[3-[[2-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium
SMILESCc1ccccc1Cn1cc[n+](Cc2ccc(C[n+]3ccn(Cc4ccccc4Cn4cc[n+](Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)c3)cc2)c1
InChIInChI=1S/C51H52N8/c1-43-9-5-6-12-49(43)36-57-28-25-54(40-57)33-46-19-21-48(22-20-46)35-56-27-30-59(42-56)38-51-14-8-7-13-50(51)37-58-29-26-55(41-58)34-47-17-15-45(16-18-47)32-53-24-23-52(39-53)31-44-10-3-2-4-11-44/h2-30,39-42H,31-38H2,1H3/q+4
InChIKeyUUHBKGKOHVOCME-UHFFFAOYSA-N
MW777.03 g/mol
LogP6.74
Rot. Bonds16

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

1-benzyl-3-[[4-[[3-[[2-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium (PubChem CID 123647937) has the molecular formula C51H52N8+4 and a molecular weight of 777.03 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[[3-[[2-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-[[4-[[3-[[2-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium
PubChem CID123647937
Molecular FormulaC51H52N8+4
Molecular Weight777.03 g/mol
Exact Mass776.43
IUPAC Name1-benzyl-3-[[4-[[3-[[2-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium
SMILESCc1ccccc1Cn1cc[n+](Cc2ccc(C[n+]3ccn(Cc4ccccc4Cn4cc[n+](Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)c3)cc2)c1
InChIInChI=1S/C51H52N8/c1-43-9-5-6-12-49(43)36-57-28-25-54(40-57)33-46-19-21-48(22-20-46)35-56-27-30-59(42-56)38-51-14-8-7-13-50(51)37-58-29-26-55(41-58)34-47-17-15-45(16-18-47)32-53-24-23-52(39-53)31-44-10-3-2-4-11-44/h2-30,39-42H,31-38H2,1H3/q+4
InChIKeyUUHBKGKOHVOCME-UHFFFAOYSA-N
XLogP6.74
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.03
LogP ≤ 56.74
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-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-[[3-[[2-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium?
The IUPAC name of 1-benzyl-3-[[4-[[3-[[2-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium (CID 123647937) is 1-benzyl-3-[[4-[[3-[[2-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-[[4-[[3-[[2-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium?
The canonical SMILES for 1-benzyl-3-[[4-[[3-[[2-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium is Cc1ccccc1Cn1cc[n+](Cc2ccc(C[n+]3ccn(Cc4ccccc4Cn4cc[n+](Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)c3)cc2)c1.
What is the InChIKey of 1-benzyl-3-[[4-[[3-[[2-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium?
The InChIKey is UUHBKGKOHVOCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52N8/c1-43-9-5-6-12-49(43)36-57-28-25-54(40-57)33-46-19-21-48(22-20-46)35-56-27-30-59(42-56)38-51-14-8-7-13-50(51)37-58-29-26-55(41-58)34-47-17-15-45(16-18-47)32-53-24-23-52(39-53)31-44-10-3-2-4-11-44/h2-30,39-42H,31-38H2,1H3/q+4.
What are the key properties of 1-benzyl-3-[[4-[[3-[[2-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium?
1-benzyl-3-[[4-[[3-[[2-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium has a molecular weight of 777.03 g/mol, XLogP of 6.74, 16 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-[[3-[[4-[[3-[(2-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium is sourced from PubChem (CID 123647937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).