3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate

C36H40Cl2N4O8 — CID 15588589

IUPAC3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate
SMILESCc1c(-c2ccccc2)[n+](CCCCCCCC[n+]2c(-c3ccccc3)c(C)n3ccccc32)c2ccccn12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C36H40N4.2ClHO4/c1-29-35(31-19-9-7-10-20-31)39(33-23-13-17-25-37(29)33)27-15-5-3-4-6-16-28-40-34-24-14-18-26-38(34)30(2)36(40)32-21-11-8-12-22-32;2*2-1(3,4)5/h7-14,17-26H,3-6,15-16,27-28H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyFAABIUDDRATAJB-UHFFFAOYSA-L
MW727.64 g/mol
LogP-1.75
Rot. Bonds11

About 3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate

3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate (PubChem CID 15588589) has the molecular formula C36H40Cl2N4O8 and a molecular weight of 727.64 g/mol. Its IUPAC name is 3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate.

Molecular Properties

Compound Name3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate
PubChem CID15588589
Molecular FormulaC36H40Cl2N4O8
Molecular Weight727.64 g/mol
Exact Mass726.22
IUPAC Name3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate
SMILESCc1c(-c2ccccc2)[n+](CCCCCCCC[n+]2c(-c3ccccc3)c(C)n3ccccc32)c2ccccn12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C36H40N4.2ClHO4/c1-29-35(31-19-9-7-10-20-31)39(33-23-13-17-25-37(29)33)27-15-5-3-4-6-16-28-40-34-24-14-18-26-38(34)30(2)36(40)32-21-11-8-12-22-32;2*2-1(3,4)5/h7-14,17-26H,3-6,15-16,27-28H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyFAABIUDDRATAJB-UHFFFAOYSA-L
XLogP-1.75
TPSA201.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.64
LogP ≤ 5-1.75
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-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
The IUPAC name of 3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate (CID 15588589) is 3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate.
What is the SMILES notation for 3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
The canonical SMILES for 3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate is Cc1c(-c2ccccc2)[n+](CCCCCCCC[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-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
The InChIKey is FAABIUDDRATAJB-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H40N4.2ClHO4/c1-29-35(31-19-9-7-10-20-31)39(33-23-13-17-25-37(29)33)27-15-5-3-4-6-16-28-40-34-24-14-18-26-38(34)30(2)36(40)32-21-11-8-12-22-32;2*2-1(3,4)5/h7-14,17-26H,3-6,15-16,27-28H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of 3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate has a molecular weight of 727.64 g/mol, XLogP of -1.75, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[8-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)octyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate is sourced from PubChem (CID 15588589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).