[4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate

C25H32Cl2N2O9 — CID 44888197

IUPAC[4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate
SMILESC[N+](C)(C)c1ccc(C(O)(c2ccccc2)c2ccc([N+](C)(C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H32N2O.2ClHO4/c1-26(2,3)23-16-12-21(13-17-23)25(28,20-10-8-7-9-11-20)22-14-18-24(19-15-22)27(4,5)6;2*2-1(3,4)5/h7-19,28H,1-6H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyAXSGDYPEJDWCCD-UHFFFAOYSA-L
MW575.44 g/mol
LogP-5.15
Rot. Bonds5

About [4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate

[4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate (PubChem CID 44888197) has the molecular formula C25H32Cl2N2O9 and a molecular weight of 575.44 g/mol. Its IUPAC name is [4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate.

Molecular Properties

Compound Name[4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate
PubChem CID44888197
Molecular FormulaC25H32Cl2N2O9
Molecular Weight575.44 g/mol
Exact Mass574.15
IUPAC Name[4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate
SMILESC[N+](C)(C)c1ccc(C(O)(c2ccccc2)c2ccc([N+](C)(C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H32N2O.2ClHO4/c1-26(2,3)23-16-12-21(13-17-23)25(28,20-10-8-7-9-11-20)22-14-18-24(19-15-22)27(4,5)6;2*2-1(3,4)5/h7-19,28H,1-6H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyAXSGDYPEJDWCCD-UHFFFAOYSA-L
XLogP-5.15
TPSA204.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.44
LogP ≤ 5-5.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate?
The IUPAC name of [4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate (CID 44888197) is [4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate.
What is the SMILES notation for [4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate?
The canonical SMILES for [4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate is C[N+](C)(C)c1ccc(C(O)(c2ccccc2)c2ccc([N+](C)(C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate?
The InChIKey is AXSGDYPEJDWCCD-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H32N2O.2ClHO4/c1-26(2,3)23-16-12-21(13-17-23)25(28,20-10-8-7-9-11-20)22-14-18-24(19-15-22)27(4,5)6;2*2-1(3,4)5/h7-19,28H,1-6H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of [4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate?
[4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate has a molecular weight of 575.44 g/mol, XLogP of -5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy-phenyl-[4-(trimethylazaniumyl)phenyl]methyl]phenyl]-trimethylazanium diperchlorate is sourced from PubChem (CID 44888197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).