(1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane

C35H34N+ — CID 124935870

About (1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane

(1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane (PubChem CID 124935870) has the molecular formula C35H34N+ and a molecular weight of 468.66 g/mol. Its IUPAC name is (1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: (1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane
• PubChem CID: 124935870
• Molecular Formula: C35H34N+
• Molecular Weight: 468.66 g/mol
• Exact Mass: 468.27
• IUPAC Name: (1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane
• SMILES: C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2Cc1cccc2ccccc12
• InChI: InChI=1S/C35H34N/c1-2-25-23-36(24-35-33-16-7-4-11-28(33)20-29-12-5-8-17-34(29)35)19-18-27(25)21-31(36)22-30-14-9-13-26-10-3-6-15-32(26)30/h2-17,20,25,27,31H,1,18-19,21-24H2/q+1/t25-,27+,31-,36+/m1/s1
• InChIKey: JNGYZNIKXLUCOS-VMLWRPQUSA-N
• XLogP: 8.30
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.66
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane?

The IUPAC name of (1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane (CID 124935870) is (1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane.

What is the SMILES notation for (1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane?

The canonical SMILES for (1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane is C=C[C@@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2Cc1cccc2ccccc12.

What is the InChIKey of (1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane?

The InChIKey is JNGYZNIKXLUCOS-VMLWRPQUSA-N. The full InChI is InChI=1S/C35H34N/c1-2-25-23-36(24-35-33-16-7-4-11-28(33)20-29-12-5-8-17-34(29)35)19-18-27(25)21-31(36)22-30-14-9-13-26-10-3-6-15-32(26)30/h2-17,20,25,27,31H,1,18-19,21-24H2/q+1/t25-,27+,31-,36+/m1/s1.

What are the key properties of (1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane?

(1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane has a molecular weight of 468.66 g/mol, XLogP of 8.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4S,5S)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-(naphthalen-1-ylmethyl)-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 124935870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).