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

C45H48N8+4 — CID 123715886

IUPAC1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
SMILESCCn1cc[n+](Cc2ccccc2Cn2cc[n+](Cc3ccc(C[n+]4ccn(Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)cc3)c2)c1
InChIInChI=1S/C45H48N8/c1-2-46-20-21-52(35-46)33-44-10-6-7-11-45(44)34-53-27-26-51(38-53)32-43-18-16-42(17-19-43)31-50-25-24-49(37-50)30-41-14-12-40(13-15-41)29-48-23-22-47(36-48)28-39-8-4-3-5-9-39/h3-27,35-38H,2,28-34H2,1H3/q+4
InChIKeyLYSIICSIJGDORD-UHFFFAOYSA-N
MW700.94 g/mol
LogP5.40
Rot. Bonds15

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-ethylimidazol-1-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-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium (PubChem CID 123715886) has the molecular formula C45H48N8+4 and a molecular weight of 700.94 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-ethylimidazol-1-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-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
PubChem CID123715886
Molecular FormulaC45H48N8+4
Molecular Weight700.94 g/mol
Exact Mass700.40
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-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
SMILESCCn1cc[n+](Cc2ccccc2Cn2cc[n+](Cc3ccc(C[n+]4ccn(Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)cc3)c2)c1
InChIInChI=1S/C45H48N8/c1-2-46-20-21-52(35-46)33-44-10-6-7-11-45(44)34-53-27-26-51(38-53)32-43-18-16-42(17-19-43)31-50-25-24-49(37-50)30-41-14-12-40(13-15-41)29-48-23-22-47(36-48)28-39-8-4-3-5-9-39/h3-27,35-38H,2,28-34H2,1H3/q+4
InChIKeyLYSIICSIJGDORD-UHFFFAOYSA-N
XLogP5.40
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.94
LogP ≤ 55.40
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-ethylimidazol-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-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-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-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium (CID 123715886) 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-ethylimidazol-1-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-ethylimidazol-1-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-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium is CCn1cc[n+](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-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium?
The InChIKey is LYSIICSIJGDORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N8/c1-2-46-20-21-52(35-46)33-44-10-6-7-11-45(44)34-53-27-26-51(38-53)32-43-18-16-42(17-19-43)31-50-25-24-49(37-50)30-41-14-12-40(13-15-41)29-48-23-22-47(36-48)28-39-8-4-3-5-9-39/h3-27,35-38H,2,28-34H2,1H3/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-ethylimidazol-1-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-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium has a molecular weight of 700.94 g/mol, XLogP of 5.40, 15 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-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium is sourced from PubChem (CID 123715886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).