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

C38H40Cl2N4O12 — CID 13320773

IUPAC[1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate
SMILESCC(=O)OCc1c(-c2ccccc2)[n+](CCCCCC[n+]2c(-c3ccccc3)c(COC(C)=O)n3ccccc32)c2ccccn12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C38H40N4O4.2ClHO4/c1-29(43)45-27-33-37(31-17-7-5-8-18-31)41(35-21-11-15-23-39(33)35)25-13-3-4-14-26-42-36-22-12-16-24-40(36)34(28-46-30(2)44)38(42)32-19-9-6-10-20-32;2*2-1(3,4)5/h5-12,15-24H,3-4,13-14,25-28H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyZSSAZYPCYQYWRN-UHFFFAOYSA-L
MW815.66 g/mol
LogP-3.02
Rot. Bonds13

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

[1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate (PubChem CID 13320773) has the molecular formula C38H40Cl2N4O12 and a molecular weight of 815.66 g/mol. Its IUPAC name is [1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate.

Molecular Properties

Compound Name[1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate
PubChem CID13320773
Molecular FormulaC38H40Cl2N4O12
Molecular Weight815.66 g/mol
Exact Mass814.20
IUPAC Name[1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate
SMILESCC(=O)OCc1c(-c2ccccc2)[n+](CCCCCC[n+]2c(-c3ccccc3)c(COC(C)=O)n3ccccc32)c2ccccn12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C38H40N4O4.2ClHO4/c1-29(43)45-27-33-37(31-17-7-5-8-18-31)41(35-21-11-15-23-39(33)35)25-13-3-4-14-26-42-36-22-12-16-24-40(36)34(28-46-30(2)44)38(42)32-19-9-6-10-20-32;2*2-1(3,4)5/h5-12,15-24H,3-4,13-14,25-28H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyZSSAZYPCYQYWRN-UHFFFAOYSA-L
XLogP-3.02
TPSA253.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.66
LogP ≤ 5-3.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 [1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate?
The IUPAC name of [1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate (CID 13320773) is [1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate.
What is the SMILES notation for [1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate?
The canonical SMILES for [1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate is CC(=O)OCc1c(-c2ccccc2)[n+](CCCCCC[n+]2c(-c3ccccc3)c(COC(C)=O)n3ccccc32)c2ccccn12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate?
The InChIKey is ZSSAZYPCYQYWRN-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H40N4O4.2ClHO4/c1-29(43)45-27-33-37(31-17-7-5-8-18-31)41(35-21-11-15-23-39(33)35)25-13-3-4-14-26-42-36-22-12-16-24-40(36)34(28-46-30(2)44)38(42)32-19-9-6-10-20-32;2*2-1(3,4)5/h5-12,15-24H,3-4,13-14,25-28H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of [1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate?
[1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate has a molecular weight of 815.66 g/mol, XLogP of -3.02, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[3-(acetyloxymethyl)-2-phenylimidazo[1,2-a]pyridin-1-ium-1-yl]hexyl]-2-phenylimidazo[1,2-a]pyridin-1-ium-3-yl]methyl acetate diperchlorate is sourced from PubChem (CID 13320773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).