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

C36H35N2O+ — CID 102282688

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

4-[(R)-[(1R,2R,4S,5R)-1-anthracen-9-yl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (PubChem CID 102282688) has the molecular formula C36H35N2O+ and a molecular weight of 511.69 g/mol. Its IUPAC name is 4-[(R)-[(1R,2R,4S,5R)-1-anthracen-9-yl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(1R,2R,4S,5R)-1-anthracen-9-yl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• PubChem CID: 102282688
• Molecular Formula: C36H35N2O+
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.27
• IUPAC Name: 4-[(R)-[(1R,2R,4S,5R)-1-anthracen-9-yl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• SMILES: C=CCO[C@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N@@+]1(c1c3ccccc3cc3ccccc13)C[C@@H]2C=C
• InChI: InChI=1S/C36H35N2O/c1-3-21-39-36(32-17-19-37-33-16-10-9-15-31(32)33)34-23-26-18-20-38(34,24-25(26)4-2)35-29-13-7-5-11-27(29)22-28-12-6-8-14-30(28)35/h3-17,19,22,25-26,34,36H,1-2,18,20-21,23-24H2/q+1/t25-,26-,34+,36+,38+/m0/s1
• InChIKey: VSUBKUJXLSNBKT-HHOUOREBSA-N
• XLogP: 8.39
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	8.39
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)-[(1R,2R,4S,5R)-1-anthracen-9-yl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The IUPAC name of 4-[(R)-[(1R,2R,4S,5R)-1-anthracen-9-yl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (CID 102282688) is 4-[(R)-[(1R,2R,4S,5R)-1-anthracen-9-yl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

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

The canonical SMILES for 4-[(R)-[(1R,2R,4S,5R)-1-anthracen-9-yl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is C=CCO[C@H](c1ccnc2ccccc12)[C@H]1C[C@@H]2CC[N@@+]1(c1c3ccccc3cc3ccccc13)C[C@@H]2C=C.

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

The InChIKey is VSUBKUJXLSNBKT-HHOUOREBSA-N. The full InChI is InChI=1S/C36H35N2O/c1-3-21-39-36(32-17-19-37-33-16-10-9-15-31(32)33)34-23-26-18-20-38(34,24-25(26)4-2)35-29-13-7-5-11-27(29)22-28-12-6-8-14-30(28)35/h3-17,19,22,25-26,34,36H,1-2,18,20-21,23-24H2/q+1/t25-,26-,34+,36+,38+/m0/s1.

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

4-[(R)-[(1R,2R,4S,5R)-1-anthracen-9-yl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline has a molecular weight of 511.69 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(1R,2R,4S,5R)-1-anthracen-9-yl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is sourced from PubChem (CID 102282688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).