3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate

C34H36Cl2N4O8 — CID 13318866

IUPAC3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate
SMILESCc1c(-c2ccccc2)[n+](CCCCCC[n+]2c(-c3ccccc3)c(C)n3ccccc32)c2ccccn12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C34H36N4.2ClHO4/c1-27-33(29-17-7-5-8-18-29)37(31-21-11-15-23-35(27)31)25-13-3-4-14-26-38-32-22-12-16-24-36(32)28(2)34(38)30-19-9-6-10-20-30;2*2-1(3,4)5/h5-12,15-24H,3-4,13-14,25-26H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyHQPHTSYKLJLYCT-UHFFFAOYSA-L
MW699.59 g/mol
LogP-2.53
Rot. Bonds9

About 3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate

3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate (PubChem CID 13318866) has the molecular formula C34H36Cl2N4O8 and a molecular weight of 699.59 g/mol. Its IUPAC name is 3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate.

Molecular Properties

Compound Name3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate
PubChem CID13318866
Molecular FormulaC34H36Cl2N4O8
Molecular Weight699.59 g/mol
Exact Mass698.19
IUPAC Name3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate
SMILESCc1c(-c2ccccc2)[n+](CCCCCC[n+]2c(-c3ccccc3)c(C)n3ccccc32)c2ccccn12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C34H36N4.2ClHO4/c1-27-33(29-17-7-5-8-18-29)37(31-21-11-15-23-35(27)31)25-13-3-4-14-26-38-32-22-12-16-24-36(32)28(2)34(38)30-19-9-6-10-20-30;2*2-1(3,4)5/h5-12,15-24H,3-4,13-14,25-26H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyHQPHTSYKLJLYCT-UHFFFAOYSA-L
XLogP-2.53
TPSA201.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.59
LogP ≤ 5-2.53
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-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
The IUPAC name of 3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate (CID 13318866) is 3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate.
What is the SMILES notation for 3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
The canonical SMILES for 3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate is Cc1c(-c2ccccc2)[n+](CCCCCC[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-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
The InChIKey is HQPHTSYKLJLYCT-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H36N4.2ClHO4/c1-27-33(29-17-7-5-8-18-29)37(31-21-11-15-23-35(27)31)25-13-3-4-14-26-38-32-22-12-16-24-36(32)28(2)34(38)30-19-9-6-10-20-30;2*2-1(3,4)5/h5-12,15-24H,3-4,13-14,25-26H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of 3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate has a molecular weight of 699.59 g/mol, XLogP of -2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate is sourced from PubChem (CID 13318866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).