[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C44H50N3O4+ — CID 164673955

About [(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 164673955) has the molecular formula C44H50N3O4+ and a molecular weight of 684.90 g/mol. Its IUPAC name is [(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 164673955
• Molecular Formula: C44H50N3O4+
• Molecular Weight: 684.90 g/mol
• Exact Mass: 684.38
• IUPAC Name: [(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: C=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@@H](OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c1ccnc2ccccc12
• InChI: InChI=1S/C44H49N3O4/c1-7-29-26-47(27-37-33-16-10-8-14-31(33)24-32-15-9-11-17-34(32)37)23-21-30(29)25-39(47)41(36-20-22-45-38-19-13-12-18-35(36)38)50-42(48)40(28(2)3)46-43(49)51-44(4,5)6/h7-20,22,24,28-30,39-41H,1,21,23,25-27H2,2-6H3/p+1/t29?,30?,39?,40-,41+,47?/m1/s1
• InChIKey: LFSDLYSQBFKLIT-UJHMHIPPSA-O
• XLogP: 9.29
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.90
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 164673955) is [(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C=CC1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2[C@@H](OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c1ccnc2ccccc12.

What is the InChIKey of [(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is LFSDLYSQBFKLIT-UJHMHIPPSA-O. The full InChI is InChI=1S/C44H49N3O4/c1-7-29-26-47(27-37-33-16-10-8-14-31(33)24-32-15-9-11-17-34(32)37)23-21-30(29)25-39(47)41(36-20-22-45-38-19-13-12-18-35(36)38)50-42(48)40(28(2)3)46-43(49)51-44(4,5)6/h7-20,22,24,28-30,39-41H,1,21,23,25-27H2,2-6H3/p+1/t29?,30?,39?,40-,41+,47?/m1/s1.

What are the key properties of [(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 684.90 g/mol, XLogP of 9.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 164673955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).