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

C44H46N8+4 — CID 123609401

IUPAC1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
SMILESC[n+]1ccn(Cc2ccccc2Cn2cc[n+](Cc3ccc(C[n+]4ccn(Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)cc3)c2)c1
InChIInChI=1S/C44H46N8/c1-45-19-20-51(34-45)32-43-9-5-6-10-44(43)33-52-26-25-50(37-52)31-42-17-15-41(16-18-42)30-49-24-23-48(36-49)29-40-13-11-39(12-14-40)28-47-22-21-46(35-47)27-38-7-3-2-4-8-38/h2-26,34-37H,27-33H2,1H3/q+4
InChIKeyFIDAACBEYBHVRY-UHFFFAOYSA-N
MW686.91 g/mol
LogP4.92
Rot. Bonds14

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

1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium (PubChem CID 123609401) has the molecular formula C44H46N8+4 and a molecular weight of 686.91 g/mol. Its IUPAC name is 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium.

Molecular Properties

Compound Name1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
PubChem CID123609401
Molecular FormulaC44H46N8+4
Molecular Weight686.91 g/mol
Exact Mass686.38
IUPAC Name1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
SMILESC[n+]1ccn(Cc2ccccc2Cn2cc[n+](Cc3ccc(C[n+]4ccn(Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)cc3)c2)c1
InChIInChI=1S/C44H46N8/c1-45-19-20-51(34-45)32-43-9-5-6-10-44(43)33-52-26-25-50(37-52)31-42-17-15-41(16-18-42)30-49-24-23-48(36-49)29-40-13-11-39(12-14-40)28-47-22-21-46(35-47)27-38-7-3-2-4-8-38/h2-26,34-37H,27-33H2,1H3/q+4
InChIKeyFIDAACBEYBHVRY-UHFFFAOYSA-N
XLogP4.92
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.91
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-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-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium?
The IUPAC name of 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium (CID 123609401) is 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium.
What is the SMILES notation for 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium?
The canonical SMILES for 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium is C[n+]1ccn(Cc2ccccc2Cn2cc[n+](Cc3ccc(C[n+]4ccn(Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)cc3)c2)c1.
What is the InChIKey of 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium?
The InChIKey is FIDAACBEYBHVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N8/c1-45-19-20-51(34-45)32-43-9-5-6-10-44(43)33-52-26-25-50(37-52)31-42-17-15-41(16-18-42)30-49-24-23-48(36-49)29-40-13-11-39(12-14-40)28-47-22-21-46(35-47)27-38-7-3-2-4-8-38/h2-26,34-37H,27-33H2,1H3/q+4.
What are the key properties of 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium?
1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium has a molecular weight of 686.91 g/mol, XLogP of 4.92, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium is sourced from PubChem (CID 123609401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).