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

C37H37N2O+ — CID 87410627

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

4-[(R)-[(2S,4S,5R)-1-(anthracen-1-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (PubChem CID 87410627) has the molecular formula C37H37N2O+ and a molecular weight of 525.72 g/mol. Its IUPAC name is 4-[(R)-[(2S,4S,5R)-1-(anthracen-1-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(2S,4S,5R)-1-(anthracen-1-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline
• PubChem CID: 87410627
• Molecular Formula: C37H37N2O+
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.29
• IUPAC Name: 4-[(R)-[(2S,4S,5R)-1-(anthracen-1-ylmethyl)-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(Cc1cccc3cc4ccccc4cc13)C[C@@H]2C=C
• InChI: InChI=1S/C37H37N2O/c1-3-20-40-37(33-16-18-38-35-15-8-7-14-32(33)35)36-23-29-17-19-39(36,24-26(29)4-2)25-31-13-9-12-30-21-27-10-5-6-11-28(27)22-34(30)31/h3-16,18,21-22,26,29,36-37H,1-2,17,19-20,23-25H2/q+1/t26-,29-,36-,37+,39?/m0/s1
• InChIKey: BNBFVSUDLFQQCQ-GZOPYEOSSA-N
• XLogP: 8.40
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	8.40
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)-[(2S,4S,5R)-1-(anthracen-1-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline?

The IUPAC name of 4-[(R)-[(2S,4S,5R)-1-(anthracen-1-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline (CID 87410627) is 4-[(R)-[(2S,4S,5R)-1-(anthracen-1-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline.

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

The canonical SMILES for 4-[(R)-[(2S,4S,5R)-1-(anthracen-1-ylmethyl)-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(Cc1cccc3cc4ccccc4cc13)C[C@@H]2C=C.

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

The InChIKey is BNBFVSUDLFQQCQ-GZOPYEOSSA-N. The full InChI is InChI=1S/C37H37N2O/c1-3-20-40-37(33-16-18-38-35-15-8-7-14-32(33)35)36-23-29-17-19-39(36,24-26(29)4-2)25-31-13-9-12-30-21-27-10-5-6-11-28(27)22-34(30)31/h3-16,18,21-22,26,29,36-37H,1-2,17,19-20,23-25H2/q+1/t26-,29-,36-,37+,39?/m0/s1.

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

4-[(R)-[(2S,4S,5R)-1-(anthracen-1-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline has a molecular weight of 525.72 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(2S,4S,5R)-1-(anthracen-1-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline is sourced from PubChem (CID 87410627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).