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

C44H49N2O+ — CID 101442820

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

4-[(S)-1-adamantyloxy-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline (PubChem CID 101442820) has the molecular formula C44H49N2O+ and a molecular weight of 621.89 g/mol. Its IUPAC name is 4-[(S)-1-adamantyloxy-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline.

Molecular Properties

• Compound Name: 4-[(S)-1-adamantyloxy-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline
• PubChem CID: 101442820
• Molecular Formula: C44H49N2O+
• Molecular Weight: 621.89 g/mol
• Exact Mass: 621.38
• IUPAC Name: 4-[(S)-1-adamantyloxy-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline
• SMILES: CC[C@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@@H](OC12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc12
• InChI: InChI=1S/C44H49N2O/c1-2-32-27-46(28-40-36-11-5-3-9-34(36)22-35-10-4-6-12-37(35)40)18-16-33(32)23-42(46)43(39-15-17-45-41-14-8-7-13-38(39)41)47-44-24-29-19-30(25-44)21-31(20-29)26-44/h3-15,17,22,29-33,42-43H,2,16,18-21,23-28H2,1H3/q+1/t29?,30?,31?,32-,33-,42+,43-,44?,46-/m0/s1
• InChIKey: UDRGJZIJYBEVID-REAHUJGJSA-N
• XLogP: 10.40
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.89
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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-[(S)-1-adamantyloxy-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline?

The IUPAC name of 4-[(S)-1-adamantyloxy-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline (CID 101442820) is 4-[(S)-1-adamantyloxy-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline.

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

The canonical SMILES for 4-[(S)-1-adamantyloxy-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline is CC[C@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@@H](OC12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc12.

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

The InChIKey is UDRGJZIJYBEVID-REAHUJGJSA-N. The full InChI is InChI=1S/C44H49N2O/c1-2-32-27-46(28-40-36-11-5-3-9-34(36)22-35-10-4-6-12-37(35)40)18-16-33(32)23-42(46)43(39-15-17-45-41-14-8-7-13-38(39)41)47-44-24-29-19-30(25-44)21-31(20-29)26-44/h3-15,17,22,29-33,42-43H,2,16,18-21,23-28H2,1H3/q+1/t29?,30?,31?,32-,33-,42+,43-,44?,46-/m0/s1.

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

4-[(S)-1-adamantyloxy-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline has a molecular weight of 621.89 g/mol, XLogP of 10.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-1-adamantyloxy-[(1S,2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinoline is sourced from PubChem (CID 101442820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).