2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate

C34H38Br2N4O3 — CID 24839159

IUPAC2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate
SMILESCOc1ccc(-c2c[n+]3ccccc3n2CCCCCCn2c(-c3ccc(OC)cc3)c[n+]3ccccc23)cc1.O.[Br-].[Br-]
InChIInChI=1S/C34H36N4O2.2BrH.H2O/c1-39-29-17-13-27(14-18-29)31-25-35-21-9-5-11-33(35)37(31)23-7-3-4-8-24-38-32(26-36-22-10-6-12-34(36)38)28-15-19-30(40-2)20-16-28;;;/h5-6,9-22,25-26H,3-4,7-8,23-24H2,1-2H3;2*1H;1H2/q+2;;;/p-2
InChIKeyRPCAFHOAEBKGIO-UHFFFAOYSA-L
MW710.51 g/mol
LogP-0.44
Rot. Bonds11

About 2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate

2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate (PubChem CID 24839159) has the molecular formula C34H38Br2N4O3 and a molecular weight of 710.51 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate
PubChem CID24839159
Molecular FormulaC34H38Br2N4O3
Molecular Weight710.51 g/mol
Exact Mass708.13
IUPAC Name2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate
SMILESCOc1ccc(-c2c[n+]3ccccc3n2CCCCCCn2c(-c3ccc(OC)cc3)c[n+]3ccccc23)cc1.O.[Br-].[Br-]
InChIInChI=1S/C34H36N4O2.2BrH.H2O/c1-39-29-17-13-27(14-18-29)31-25-35-21-9-5-11-33(35)37(31)23-7-3-4-8-24-38-32(26-36-22-10-6-12-34(36)38)28-15-19-30(40-2)20-16-28;;;/h5-6,9-22,25-26H,3-4,7-8,23-24H2,1-2H3;2*1H;1H2/q+2;;;/p-2
InChIKeyRPCAFHOAEBKGIO-UHFFFAOYSA-L
XLogP-0.44
TPSA68.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.51
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate?
The IUPAC name of 2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate (CID 24839159) is 2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate is COc1ccc(-c2c[n+]3ccccc3n2CCCCCCn2c(-c3ccc(OC)cc3)c[n+]3ccccc23)cc1.O.[Br-].[Br-].
What is the InChIKey of 2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate?
The InChIKey is RPCAFHOAEBKGIO-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H36N4O2.2BrH.H2O/c1-39-29-17-13-27(14-18-29)31-25-35-21-9-5-11-33(35)37(31)23-7-3-4-8-24-38-32(26-36-22-10-6-12-34(36)38)28-15-19-30(40-2)20-16-28;;;/h5-6,9-22,25-26H,3-4,7-8,23-24H2,1-2H3;2*1H;1H2/q+2;;;/p-2.
What are the key properties of 2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate?
2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate has a molecular weight of 710.51 g/mol, XLogP of -0.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[6-[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]hexyl]imidazo[1,2-a]pyridin-4-ium;dibromide;hydrate is sourced from PubChem (CID 24839159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).