(E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide

C28H24Br2N6 — CID 6321422

IUPAC(E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide
SMILESCc1c(-c2ccccc2)n(/N=N/n2c(-c3ccccc3)c(C)[n+]3ccccc23)c2cccc[n+]12.[Br-].[Br-]
InChIInChI=1S/C28H24N6.2BrH/c1-21-27(23-13-5-3-6-14-23)33(25-17-9-11-19-31(21)25)29-30-34-26-18-10-12-20-32(26)22(2)28(34)24-15-7-4-8-16-24;;/h3-20H,1-2H3;2*1H/q+2;;/p-2/b30-29+;;
InChIKeyLBOZSXSPRGACHC-NFOZGECASA-L
MW604.35 g/mol
LogP-0.60
Rot. Bonds4

About (E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide

(E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide (PubChem CID 6321422) has the molecular formula C28H24Br2N6 and a molecular weight of 604.35 g/mol. Its IUPAC name is (E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide.

Molecular Properties

Compound Name(E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide
PubChem CID6321422
Molecular FormulaC28H24Br2N6
Molecular Weight604.35 g/mol
Exact Mass602.04
IUPAC Name(E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide
SMILESCc1c(-c2ccccc2)n(/N=N/n2c(-c3ccccc3)c(C)[n+]3ccccc23)c2cccc[n+]12.[Br-].[Br-]
InChIInChI=1S/C28H24N6.2BrH/c1-21-27(23-13-5-3-6-14-23)33(25-17-9-11-19-31(21)25)29-30-34-26-18-10-12-20-32(26)22(2)28(34)24-15-7-4-8-16-24;;/h3-20H,1-2H3;2*1H/q+2;;/p-2/b30-29+;;
InChIKeyLBOZSXSPRGACHC-NFOZGECASA-L
XLogP-0.60
TPSA42.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.35
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide?
The IUPAC name of (E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide (CID 6321422) is (E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide.
What is the SMILES notation for (E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide?
The canonical SMILES for (E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide is Cc1c(-c2ccccc2)n(/N=N/n2c(-c3ccccc3)c(C)[n+]3ccccc23)c2cccc[n+]12.[Br-].[Br-].
What is the InChIKey of (E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide?
The InChIKey is LBOZSXSPRGACHC-NFOZGECASA-L. The full InChI is InChI=1S/C28H24N6.2BrH/c1-21-27(23-13-5-3-6-14-23)33(25-17-9-11-19-31(21)25)29-30-34-26-18-10-12-20-32(26)22(2)28(34)24-15-7-4-8-16-24;;/h3-20H,1-2H3;2*1H/q+2;;/p-2/b30-29+;;.
What are the key properties of (E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide?
(E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide has a molecular weight of 604.35 g/mol, XLogP of -0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-bis(3-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)diazene dibromide is sourced from PubChem (CID 6321422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).