[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] adamantane-1-carboxylate

C45H49N2O2+ — CID 11990048

About [(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] adamantane-1-carboxylate

[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] adamantane-1-carboxylate (PubChem CID 11990048) has the molecular formula C45H49N2O2+ and a molecular weight of 649.90 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] adamantane-1-carboxylate
• PubChem CID: 11990048
• Molecular Formula: C45H49N2O2+
• Molecular Weight: 649.90 g/mol
• Exact Mass: 649.38
• IUPAC Name: [(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] adamantane-1-carboxylate
• SMILES: CC[C@H]1C[N+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc12
• InChI: InChI=1S/C45H49N2O2/c1-2-32-27-47(28-40-36-11-5-3-9-34(36)22-35-10-4-6-12-37(35)40)18-16-33(32)23-42(47)43(39-15-17-46-41-14-8-7-13-38(39)41)49-44(48)45-24-29-19-30(25-45)21-31(20-29)26-45/h3-15,17,22,29-33,42-43H,2,16,18-21,23-28H2,1H3/q+1/t29?,30?,31?,32-,33-,42+,43-,45?,47?/m0/s1
• InChIKey: BPCDGNKWJMTCCZ-GBHFQKSXSA-N
• XLogP: 10.18
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.90
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] adamantane-1-carboxylate?

The IUPAC name of [(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] adamantane-1-carboxylate (CID 11990048) is [(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] adamantane-1-carboxylate.

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

The canonical SMILES for [(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] adamantane-1-carboxylate is CC[C@H]1C[N+]2(Cc3c4ccccc4cc4ccccc34)CC[C@H]1C[C@@H]2[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccnc2ccccc12.

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

The InChIKey is BPCDGNKWJMTCCZ-GBHFQKSXSA-N. The full InChI is InChI=1S/C45H49N2O2/c1-2-32-27-47(28-40-36-11-5-3-9-34(36)22-35-10-4-6-12-37(35)40)18-16-33(32)23-42(47)43(39-15-17-46-41-14-8-7-13-38(39)41)49-44(48)45-24-29-19-30(25-45)21-31(20-29)26-45/h3-15,17,22,29-33,42-43H,2,16,18-21,23-28H2,1H3/q+1/t29?,30?,31?,32-,33-,42+,43-,45?,47?/m0/s1.

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

[(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] adamantane-1-carboxylate has a molecular weight of 649.90 g/mol, XLogP of 10.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[(2R,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] adamantane-1-carboxylate is sourced from PubChem (CID 11990048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).