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

C30H28Cl2N4O8 — CID 15588598

IUPAC2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2c[n+]3ccccc3n2CCCCn2c(-c3ccccc3)c[n+]3ccccc23)cc1
InChIInChI=1S/C30H28N4.2ClHO4/c1-3-13-25(14-4-1)27-23-31-19-9-7-17-29(31)33(27)21-11-12-22-34-28(26-15-5-2-6-16-26)24-32-20-10-8-18-30(32)34;2*2-1(3,4)5/h1-10,13-20,23-24H,11-12,21-22H2;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyTWWGWBAHNULMET-UHFFFAOYSA-L
MW643.48 g/mol
LogP-3.93
Rot. Bonds7

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

2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate (PubChem CID 15588598) has the molecular formula C30H28Cl2N4O8 and a molecular weight of 643.48 g/mol. Its IUPAC name is 2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate.

Molecular Properties

Compound Name2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate
PubChem CID15588598
Molecular FormulaC30H28Cl2N4O8
Molecular Weight643.48 g/mol
Exact Mass642.13
IUPAC Name2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2c[n+]3ccccc3n2CCCCn2c(-c3ccccc3)c[n+]3ccccc23)cc1
InChIInChI=1S/C30H28N4.2ClHO4/c1-3-13-25(14-4-1)27-23-31-19-9-7-17-29(31)33(27)21-11-12-22-34-28(26-15-5-2-6-16-26)24-32-20-10-8-18-30(32)34;2*2-1(3,4)5/h1-10,13-20,23-24H,11-12,21-22H2;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyTWWGWBAHNULMET-UHFFFAOYSA-L
XLogP-3.93
TPSA202.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.48
LogP ≤ 5-3.93
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 2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate?
The IUPAC name of 2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate (CID 15588598) is 2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate.
What is the SMILES notation for 2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate?
The canonical SMILES for 2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate is [O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2c[n+]3ccccc3n2CCCCn2c(-c3ccccc3)c[n+]3ccccc23)cc1.
What is the InChIKey of 2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate?
The InChIKey is TWWGWBAHNULMET-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H28N4.2ClHO4/c1-3-13-25(14-4-1)27-23-31-19-9-7-17-29(31)33(27)21-11-12-22-34-28(26-15-5-2-6-16-26)24-32-20-10-8-18-30(32)34;2*2-1(3,4)5/h1-10,13-20,23-24H,11-12,21-22H2;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of 2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate?
2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate has a molecular weight of 643.48 g/mol, XLogP of -3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-(2-phenylimidazo[1,2-a]pyridin-4-ium-1-yl)butyl]imidazo[1,2-a]pyridin-4-ium diperchlorate is sourced from PubChem (CID 15588598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).