2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate

C34H42Br2N4O3 — CID 24839160

IUPAC2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate
SMILESO.O.O.[Br-].[Br-].c1ccc(-c2c[n+]3ccccc3n2CCCCCCCCn2c(-c3ccccc3)c[n+]3ccccc23)cc1
InChIInChI=1S/C34H36N4.2BrH.3H2O/c1(3-13-25-37-31(29-17-7-5-8-18-29)27-35-23-15-11-21-33(35)37)2-4-14-26-38-32(30-19-9-6-10-20-30)28-36-24-16-12-22-34(36)38;;;;;/h5-12,15-24,27-28H,1-4,13-14,25-26H2;2*1H;3*1H2/q+2;;;;;/p-2
InChIKeyOGODWHQGDOIDOF-UHFFFAOYSA-L
MW714.54 g/mol
LogP-1.32
Rot. Bonds11

About 2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate

2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate (PubChem CID 24839160) has the molecular formula C34H42Br2N4O3 and a molecular weight of 714.54 g/mol. Its IUPAC name is 2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate.

Molecular Properties

Compound Name2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate
PubChem CID24839160
Molecular FormulaC34H42Br2N4O3
Molecular Weight714.54 g/mol
Exact Mass712.16
IUPAC Name2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate
SMILESO.O.O.[Br-].[Br-].c1ccc(-c2c[n+]3ccccc3n2CCCCCCCCn2c(-c3ccccc3)c[n+]3ccccc23)cc1
InChIInChI=1S/C34H36N4.2BrH.3H2O/c1(3-13-25-37-31(29-17-7-5-8-18-29)27-35-23-15-11-21-33(35)37)2-4-14-26-38-32(30-19-9-6-10-20-30)28-36-24-16-12-22-34(36)38;;;;;/h5-12,15-24,27-28H,1-4,13-14,25-26H2;2*1H;3*1H2/q+2;;;;;/p-2
InChIKeyOGODWHQGDOIDOF-UHFFFAOYSA-L
XLogP-1.32
TPSA112.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.54
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate?
The IUPAC name of 2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate (CID 24839160) is 2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate.
What is the SMILES notation for 2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate?
The canonical SMILES for 2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate is O.O.O.[Br-].[Br-].c1ccc(-c2c[n+]3ccccc3n2CCCCCCCCn2c(-c3ccccc3)c[n+]3ccccc23)cc1.
What is the InChIKey of 2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate?
The InChIKey is OGODWHQGDOIDOF-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H36N4.2BrH.3H2O/c1(3-13-25-37-31(29-17-7-5-8-18-29)27-35-23-15-11-21-33(35)37)2-4-14-26-38-32(30-19-9-6-10-20-30)28-36-24-16-12-22-34(36)38;;;;;/h5-12,15-24,27-28H,1-4,13-14,25-26H2;2*1H;3*1H2/q+2;;;;;/p-2.
What are the key properties of 2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate?
2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate has a molecular weight of 714.54 g/mol, XLogP of -1.32, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[8-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)octyl]imidazo[1,2-a]pyridin-4-ium;dibromide;trihydrate is sourced from PubChem (CID 24839160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).