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

C32H28N4+2 — CID 46184868

IUPAC1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium
SMILESc1ccc(C[n+]2ccn(-c3ccc(-c4ccc(-n5cc[n+](Cc6ccccc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C32H28N4/c1-3-7-27(8-4-1)23-33-19-21-35(25-33)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36-22-20-34(26-36)24-28-9-5-2-6-10-28/h1-22,25-26H,23-24H2/q+2
InChIKeyPUZMPVJGGMHKAX-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.61
Rot. Bonds7

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

1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium (PubChem CID 46184868) has the molecular formula C32H28N4+2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium
PubChem CID46184868
Molecular FormulaC32H28N4+2
Molecular Weight468.60 g/mol
Exact Mass468.23
IUPAC Name1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium
SMILESc1ccc(C[n+]2ccn(-c3ccc(-c4ccc(-n5cc[n+](Cc6ccccc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C32H28N4/c1-3-7-27(8-4-1)23-33-19-21-35(25-33)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36-22-20-34(26-36)24-28-9-5-2-6-10-28/h1-22,25-26H,23-24H2/q+2
InChIKeyPUZMPVJGGMHKAX-UHFFFAOYSA-N
XLogP5.61
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium?
The IUPAC name of 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium (CID 46184868) is 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium?
The canonical SMILES for 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium is c1ccc(C[n+]2ccn(-c3ccc(-c4ccc(-n5cc[n+](Cc6ccccc6)c5)cc4)cc3)c2)cc1.
What is the InChIKey of 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium?
The InChIKey is PUZMPVJGGMHKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4/c1-3-7-27(8-4-1)23-33-19-21-35(25-33)31-15-11-29(12-16-31)30-13-17-32(18-14-30)36-22-20-34(26-36)24-28-9-5-2-6-10-28/h1-22,25-26H,23-24H2/q+2.
What are the key properties of 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium?
1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium has a molecular weight of 468.60 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium is sourced from PubChem (CID 46184868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).