2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol

C41H50N4O4S+2 — CID 102453256

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol (PubChem CID 102453256) has the molecular formula C41H50N4O4S+2 and a molecular weight of 694.94 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol.

Molecular Properties

• Compound Name: 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol
• PubChem CID: 102453256
• Molecular Formula: C41H50N4O4S+2
• Molecular Weight: 694.94 g/mol
• Exact Mass: 694.35
• IUPAC Name: 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol
• SMILES: CC(C)(c1ccc(O)c(C[N+]23CCN(CC2)CC3)c1)c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2)c(C[N+]23CCN(CC2)CC3)c1
• InChI: InChI=1S/C41H49N4O4S/c1-41(2,34-8-14-39(46)32(28-34)30-44-22-16-42(17-23-44)18-24-44)35-9-15-40(33(29-35)31-45-25-19-43(20-26-45)21-27-45)49-36-10-12-38(13-11-36)50(47,48)37-6-4-3-5-7-37/h3-15,28-29H,16-27,30-31H2,1-2H3/q+1/p+1
• InChIKey: ZIXPTFQXUPLJTD-UHFFFAOYSA-O
• XLogP: 5.64
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.94
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol?

The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol (CID 102453256) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol.

What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol?

The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol is CC(C)(c1ccc(O)c(C[N+]23CCN(CC2)CC3)c1)c1ccc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2)c(C[N+]23CCN(CC2)CC3)c1.

What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol?

The InChIKey is ZIXPTFQXUPLJTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H49N4O4S/c1-41(2,34-8-14-39(46)32(28-34)30-44-22-16-42(17-23-44)18-24-44)35-9-15-40(33(29-35)31-45-25-19-43(20-26-45)21-27-45)49-36-10-12-38(13-11-36)50(47,48)37-6-4-3-5-7-37/h3-15,28-29H,16-27,30-31H2,1-2H3/q+1/p+1.

What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol?

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol has a molecular weight of 694.94 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 102453256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).