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

C30H28Cl2N4O8 — CID 15588581

IUPAC3-methyl-1-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate
SMILESCc1c(-c2ccccc2)[n+](CC[n+]2c(-c3ccccc3)c(C)n3ccccc32)c2ccccn12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H28N4.2ClHO4/c1-23-29(25-13-5-3-6-14-25)33(27-17-9-11-19-31(23)27)21-22-34-28-18-10-12-20-32(28)24(2)30(34)26-15-7-4-8-16-26;2*2-1(3,4)5/h3-20H,21-22H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyNUWSADAMJPBEQL-UHFFFAOYSA-L
MW643.48 g/mol
LogP-4.09
Rot. Bonds5

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

3-methyl-1-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate (PubChem CID 15588581) has the molecular formula C30H28Cl2N4O8 and a molecular weight of 643.48 g/mol. Its IUPAC name is 3-methyl-1-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate.

Molecular Properties

Compound Name3-methyl-1-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate
PubChem CID15588581
Molecular FormulaC30H28Cl2N4O8
Molecular Weight643.48 g/mol
Exact Mass642.13
IUPAC Name3-methyl-1-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate
SMILESCc1c(-c2ccccc2)[n+](CC[n+]2c(-c3ccccc3)c(C)n3ccccc32)c2ccccn12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H28N4.2ClHO4/c1-23-29(25-13-5-3-6-14-25)33(27-17-9-11-19-31(23)27)21-22-34-28-18-10-12-20-32(28)24(2)30(34)26-15-7-4-8-16-26;2*2-1(3,4)5/h3-20H,21-22H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyNUWSADAMJPBEQL-UHFFFAOYSA-L
XLogP-4.09
TPSA201.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.48
LogP ≤ 5-4.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
The IUPAC name of 3-methyl-1-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate (CID 15588581) is 3-methyl-1-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate.
What is the SMILES notation for 3-methyl-1-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
The canonical SMILES for 3-methyl-1-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate is Cc1c(-c2ccccc2)[n+](CC[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-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
The InChIKey is NUWSADAMJPBEQL-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H28N4.2ClHO4/c1-23-29(25-13-5-3-6-14-25)33(27-17-9-11-19-31(23)27)21-22-34-28-18-10-12-20-32(28)24(2)30(34)26-15-7-4-8-16-26;2*2-1(3,4)5/h3-20H,21-22H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of 3-methyl-1-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate?
3-methyl-1-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate has a molecular weight of 643.48 g/mol, XLogP of -4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(3-methyl-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl)ethyl]-2-phenylimidazo[1,2-a]pyridin-1-ium diperchlorate is sourced from PubChem (CID 15588581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).