4-[(R)-[(1S,2R,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]quinoline

C35H35N2O+ — CID 101150374

About 4-[(R)-[(1S,2R,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]quinoline

4-[(R)-[(1S,2R,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]quinoline (PubChem CID 101150374) has the molecular formula C35H35N2O+ and a molecular weight of 499.68 g/mol. Its IUPAC name is 4-[(R)-[(1S,2R,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(1S,2R,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]quinoline
• PubChem CID: 101150374
• Molecular Formula: C35H35N2O+
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.27
• IUPAC Name: 4-[(R)-[(1S,2R,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]quinoline
• SMILES: C=CC1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@H](OC)c1ccnc2ccccc12
• InChI: InChI=1S/C35H35N2O/c1-3-24-22-37(23-32-28-12-6-4-10-26(28)20-27-11-5-7-13-29(27)32)19-17-25(24)21-34(37)35(38-2)31-16-18-36-33-15-9-8-14-30(31)33/h3-16,18,20,24-25,34-35H,1,17,19,21-23H2,2H3/q+1/t24?,25-,34+,35+,37-/m0/s1
• InChIKey: YPHWJAFPZYBBQW-CMBSJVGJSA-N
• XLogP: 7.84
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 4-[(R)-[(1S,2R,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]quinoline?

The IUPAC name of 4-[(R)-[(1S,2R,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]quinoline (CID 101150374) is 4-[(R)-[(1S,2R,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]quinoline.

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

The canonical SMILES for 4-[(R)-[(1S,2R,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]quinoline is C=CC1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@H](OC)c1ccnc2ccccc12.

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

The InChIKey is YPHWJAFPZYBBQW-CMBSJVGJSA-N. The full InChI is InChI=1S/C35H35N2O/c1-3-24-22-37(23-32-28-12-6-4-10-26(28)20-27-11-5-7-13-29(27)32)19-17-25(24)21-34(37)35(38-2)31-16-18-36-33-15-9-8-14-30(31)33/h3-16,18,20,24-25,34-35H,1,17,19,21-23H2,2H3/q+1/t24?,25-,34+,35+,37-/m0/s1.

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

4-[(R)-[(1S,2R,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]quinoline has a molecular weight of 499.68 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(1S,2R,4S)-1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]quinoline is sourced from PubChem (CID 101150374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).