propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate

C33H28ClNO6 — CID 24892253

IUPACpropyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate
SMILESCCCOC(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C33H28NO2.ClHO4/c1-2-22-36-33(35)28-18-20-30(21-19-28)34-31(26-14-8-4-9-15-26)23-29(25-12-6-3-7-13-25)24-32(34)27-16-10-5-11-17-27;2-1(3,4)5/h3-21,23-24H,2,22H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZZMKCJVCLDCKCI-UHFFFAOYSA-M
MW570.04 g/mol
LogP2.78
Rot. Bonds7

About propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate

propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate (PubChem CID 24892253) has the molecular formula C33H28ClNO6 and a molecular weight of 570.04 g/mol. Its IUPAC name is propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate.

Molecular Properties

Compound Namepropyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate
PubChem CID24892253
Molecular FormulaC33H28ClNO6
Molecular Weight570.04 g/mol
Exact Mass569.16
IUPAC Namepropyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate
SMILESCCCOC(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C33H28NO2.ClHO4/c1-2-22-36-33(35)28-18-20-30(21-19-28)34-31(26-14-8-4-9-15-26)23-29(25-12-6-3-7-13-25)24-32(34)27-16-10-5-11-17-27;2-1(3,4)5/h3-21,23-24H,2,22H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZZMKCJVCLDCKCI-UHFFFAOYSA-M
XLogP2.78
TPSA122.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.04
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate?
The IUPAC name of propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate (CID 24892253) is propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate.
What is the SMILES notation for propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate?
The canonical SMILES for propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate is CCCOC(=O)c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate?
The InChIKey is ZZMKCJVCLDCKCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H28NO2.ClHO4/c1-2-22-36-33(35)28-18-20-30(21-19-28)34-31(26-14-8-4-9-15-26)23-29(25-12-6-3-7-13-25)24-32(34)27-16-10-5-11-17-27;2-1(3,4)5/h3-21,23-24H,2,22H2,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate?
propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate has a molecular weight of 570.04 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate is sourced from PubChem (CID 24892253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).