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

C32H28Br2N4 — CID 46184867

IUPAC1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium dibromide
SMILES[Br-].[Br-].c1ccc(C[n+]2ccn(-c3ccc(-c4ccc(-n5cc[n+](Cc6ccccc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C32H28N4.2BrH/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;2*1H/q+2;;/p-2
InChIKeyGUGXQKYZSLCFDO-UHFFFAOYSA-L
MW628.41 g/mol
LogP-0.39
Rot. Bonds7

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

1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium dibromide (PubChem CID 46184867) has the molecular formula C32H28Br2N4 and a molecular weight of 628.41 g/mol. Its IUPAC name is 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium dibromide.

Molecular Properties

Compound Name1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium dibromide
PubChem CID46184867
Molecular FormulaC32H28Br2N4
Molecular Weight628.41 g/mol
Exact Mass626.07
IUPAC Name1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium dibromide
SMILES[Br-].[Br-].c1ccc(C[n+]2ccn(-c3ccc(-c4ccc(-n5cc[n+](Cc6ccccc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C32H28N4.2BrH/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;2*1H/q+2;;/p-2
InChIKeyGUGXQKYZSLCFDO-UHFFFAOYSA-L
XLogP-0.39
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.41
LogP ≤ 5-0.39
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 dibromide?
The IUPAC name of 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium dibromide (CID 46184867) is 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium dibromide.
What is the SMILES notation for 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium dibromide?
The canonical SMILES for 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium dibromide is [Br-].[Br-].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 dibromide?
The InChIKey is GUGXQKYZSLCFDO-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H28N4.2BrH/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;2*1H/q+2;;/p-2.
What are the key properties of 1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium dibromide?
1-benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium dibromide has a molecular weight of 628.41 g/mol, XLogP of -0.39, 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 dibromide is sourced from PubChem (CID 46184867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).