3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate

C32H32Cl2N4O8 — CID 15588591

IUPAC3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate
SMILESCc1c(-c2ccccc2)[n+](CCCC[n+]2c(-c3ccccc3)c(C)n3ccccc32)c2ccccn12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H32N4.2ClHO4/c1-25-31(27-15-5-3-6-16-27)35(29-19-9-11-21-33(25)29)23-13-14-24-36-30-20-10-12-22-34(30)26(2)32(36)28-17-7-4-8-18-28;2*2-1(3,4)5/h3-12,15-22H,13-14,23-24H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyQAHOPNFMOGCXCG-UHFFFAOYSA-L
MW671.53 g/mol
LogP-3.31
Rot. Bonds7

About 3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate

3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate (PubChem CID 15588591) has the molecular formula C32H32Cl2N4O8 and a molecular weight of 671.53 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate.

Molecular Properties

Compound Name3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate
PubChem CID15588591
Molecular FormulaC32H32Cl2N4O8
Molecular Weight671.53 g/mol
Exact Mass670.16
IUPAC Name3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate
SMILESCc1c(-c2ccccc2)[n+](CCCC[n+]2c(-c3ccccc3)c(C)n3ccccc32)c2ccccn12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H32N4.2ClHO4/c1-25-31(27-15-5-3-6-16-27)35(29-19-9-11-21-33(25)29)23-13-14-24-36-30-20-10-12-22-34(30)26(2)32(36)28-17-7-4-8-18-28;2*2-1(3,4)5/h3-12,15-22H,13-14,23-24H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyQAHOPNFMOGCXCG-UHFFFAOYSA-L
XLogP-3.31
TPSA201.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.53
LogP ≤ 5-3.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
The IUPAC name of 3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate (CID 15588591) is 3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate.
What is the SMILES notation for 3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
The canonical SMILES for 3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate is Cc1c(-c2ccccc2)[n+](CCCC[n+]2c(-c3ccccc3)c(C)n3ccccc32)c2ccccn12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
The InChIKey is QAHOPNFMOGCXCG-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H32N4.2ClHO4/c1-25-31(27-15-5-3-6-16-27)35(29-19-9-11-21-33(25)29)23-13-14-24-36-30-20-10-12-22-34(30)26(2)32(36)28-17-7-4-8-18-28;2*2-1(3,4)5/h3-12,15-22H,13-14,23-24H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of 3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate has a molecular weight of 671.53 g/mol, XLogP of -3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)butyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate is sourced from PubChem (CID 15588591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).