2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate

C22H24ClNO4 — CID 71718239

IUPAC2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate
SMILESCc1cc(C)[n+](CCc2ccccc2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H24N.ClHO4/c1-17-15-18(2)23(19(3)16-17)14-13-21-11-7-8-12-22(21)20-9-5-4-6-10-20;2-1(3,4)5/h4-12,15-16H,13-14H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyATOCPIDNIWTAKJ-UHFFFAOYSA-M
MW401.89 g/mol
LogP0.05
Rot. Bonds4

About 2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate

2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate (PubChem CID 71718239) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate.

Molecular Properties

Compound Name2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate
PubChem CID71718239
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate
SMILESCc1cc(C)[n+](CCc2ccccc2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H24N.ClHO4/c1-17-15-18(2)23(19(3)16-17)14-13-21-11-7-8-12-22(21)20-9-5-4-6-10-20;2-1(3,4)5/h4-12,15-16H,13-14H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyATOCPIDNIWTAKJ-UHFFFAOYSA-M
XLogP0.05
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate?
The IUPAC name of 2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate (CID 71718239) is 2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate.
What is the SMILES notation for 2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate?
The canonical SMILES for 2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate is Cc1cc(C)[n+](CCc2ccccc2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate?
The InChIKey is ATOCPIDNIWTAKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N.ClHO4/c1-17-15-18(2)23(19(3)16-17)14-13-21-11-7-8-12-22(21)20-9-5-4-6-10-20;2-1(3,4)5/h4-12,15-16H,13-14H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate?
2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate has a molecular weight of 401.89 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate is sourced from PubChem (CID 71718239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).