[4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C37H47N3O6S2 — CID 126842509

About [4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 126842509) has the molecular formula C37H47N3O6S2 and a molecular weight of 693.93 g/mol. Its IUPAC name is [4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 126842509
• Molecular Formula: C37H47N3O6S2
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.29
• IUPAC Name: [4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: CN(CCCCCCCCCNC[C@H](O)C1=C2C=CC(=O)N=C2C(=O)C=C1)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1
• InChI: InChI=1S/C37H47N3O6S2/c1-40(26-13-15-27(16-14-26)46-36(44)37(45,32-11-9-23-47-32)33-12-10-24-48-33)22-8-6-4-2-3-5-7-21-38-25-31(42)28-17-19-30(41)35-29(28)18-20-34(43)39-35/h9-12,17-20,23-24,26-27,31,38,42,45H,2-8,13-16,21-22,25H2,1H3/t26?,27?,31-/m0/s1
• InChIKey: TUMNTDLFPXQXML-OXVIYWBMSA-N
• XLogP: 5.49
• TPSA: 128.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 126842509) is [4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCCCCCCCCNC[C@H](O)C1=C2C=CC(=O)N=C2C(=O)C=C1)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1.

What is the InChIKey of [4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is TUMNTDLFPXQXML-OXVIYWBMSA-N. The full InChI is InChI=1S/C37H47N3O6S2/c1-40(26-13-15-27(16-14-26)46-36(44)37(45,32-11-9-23-47-32)33-12-10-24-48-33)22-8-6-4-2-3-5-7-21-38-25-31(42)28-17-19-30(41)35-29(28)18-20-34(43)39-35/h9-12,17-20,23-24,26-27,31,38,42,45H,2-8,13-16,21-22,25H2,1H3/t26?,27?,31-/m0/s1.

What are the key properties of [4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 693.93 g/mol, XLogP of 5.49, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[9-[[(2R)-2-(2,8-dioxoquinolin-5-yl)-2-hydroxyethyl]amino]nonyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 126842509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).