1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane

C28H38N2+2 — CID 52952237

IUPAC1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane
SMILESc1cc(C[N+]23CCC(CC2)CC3)cc(-c2cccc(C[N+]34CCC(CC3)CC4)c2)c1
InChIInChI=1S/C28H38N2/c1-3-25(21-29-13-7-23(8-14-29)9-15-29)19-27(5-1)28-6-2-4-26(20-28)22-30-16-10-24(11-17-30)12-18-30/h1-6,19-20,23-24H,7-18,21-22H2/q+2
InChIKeyUIHMPKAPVFKAFT-UHFFFAOYSA-N
MW402.63 g/mol
LogP5.61
Rot. Bonds5

About 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane

1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 52952237) has the molecular formula C28H38N2+2 and a molecular weight of 402.63 g/mol. Its IUPAC name is 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane
PubChem CID52952237
Molecular FormulaC28H38N2+2
Molecular Weight402.63 g/mol
Exact Mass402.30
IUPAC Name1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane
SMILESc1cc(C[N+]23CCC(CC2)CC3)cc(-c2cccc(C[N+]34CCC(CC3)CC4)c2)c1
InChIInChI=1S/C28H38N2/c1-3-25(21-29-13-7-23(8-14-29)9-15-29)19-27(5-1)28-6-2-4-26(20-28)22-30-16-10-24(11-17-30)12-18-30/h1-6,19-20,23-24H,7-18,21-22H2/q+2
InChIKeyUIHMPKAPVFKAFT-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane (CID 52952237) is 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane is c1cc(C[N+]23CCC(CC2)CC3)cc(-c2cccc(C[N+]34CCC(CC3)CC4)c2)c1.
What is the InChIKey of 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is UIHMPKAPVFKAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2/c1-3-25(21-29-13-7-23(8-14-29)9-15-29)19-27(5-1)28-6-2-4-26(20-28)22-30-16-10-24(11-17-30)12-18-30/h1-6,19-20,23-24H,7-18,21-22H2/q+2.
What are the key properties of 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane?
1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 402.63 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 52952237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).