5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate

C38H47N3O7S2 — CID 25129605

About 5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate

5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate (PubChem CID 25129605) has the molecular formula C38H47N3O7S2 and a molecular weight of 721.94 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate.

Molecular Properties

• Compound Name: 5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate
• PubChem CID: 25129605
• Molecular Formula: C38H47N3O7S2
• Molecular Weight: 721.94 g/mol
• Exact Mass: 721.29
• IUPAC Name: 5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate
• SMILES: C[N+]1(CCCCCCCCCNC[C@H](O)c2ccc([O-])c3[nH]c(=O)ccc23)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12
• InChI: InChI=1S/C38H47N3O7S2/c1-41(18-8-6-4-2-3-5-7-17-39-23-30(43)25-13-15-29(42)34-26(25)14-16-33(44)40-34)27-21-24(22-28(41)36-35(27)48-36)47-37(45)38(46,31-11-9-19-49-31)32-12-10-20-50-32/h9-16,19-20,24,27-28,30,35-36,39,43,46H,2-8,17-18,21-23H2,1H3,(H-,40,42,44)/t24?,27?,28?,30-,35?,36?,41?/m0/s1
• InChIKey: URXYIXJBDQHQKL-ISMDVZRSSA-N
• XLogP: 4.68
• TPSA: 147.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.94
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate?

The IUPAC name of 5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate (CID 25129605) is 5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate.

What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate?

The canonical SMILES for 5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate is C[N+]1(CCCCCCCCCNC[C@H](O)c2ccc([O-])c3[nH]c(=O)ccc23)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12.

What is the InChIKey of 5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate?

The InChIKey is URXYIXJBDQHQKL-ISMDVZRSSA-N. The full InChI is InChI=1S/C38H47N3O7S2/c1-41(18-8-6-4-2-3-5-7-17-39-23-30(43)25-13-15-29(42)34-26(25)14-16-33(44)40-34)27-21-24(22-28(41)36-35(27)48-36)47-37(45)38(46,31-11-9-19-49-31)32-12-10-20-50-32/h9-16,19-20,24,27-28,30,35-36,39,43,46H,2-8,17-18,21-23H2,1H3,(H-,40,42,44)/t24?,27?,28?,30-,35?,36?,41?/m0/s1.

What are the key properties of 5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate?

5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate has a molecular weight of 721.94 g/mol, XLogP of 4.68, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-hydroxy-2-[9-[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-9-yl]nonylamino]ethyl]-2-oxo-1H-quinolin-8-olate is sourced from PubChem (CID 25129605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).