6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium

C31H48NO4S+ — CID 11686110

About 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium

6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium (PubChem CID 11686110) has the molecular formula C31H48NO4S+ and a molecular weight of 530.80 g/mol. Its IUPAC name is 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium.

Molecular Properties

• Compound Name: 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium
• PubChem CID: 11686110
• Molecular Formula: C31H48NO4S+
• Molecular Weight: 530.80 g/mol
• Exact Mass: 530.33
• IUPAC Name: 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCCCCC[N+](C)(C)C)ccc2[C@@H](c2ccccc2)[C@H]1O
• InChI: InChI=1S/C31H48NO4S/c1-6-8-20-31(7-2)24-37(34,35)28-23-26(36-22-15-10-9-14-21-32(3,4)5)18-19-27(28)29(30(31)33)25-16-12-11-13-17-25/h11-13,16-19,23,29-30,33H,6-10,14-15,20-22,24H2,1-5H3/q+1/t29-,30-,31-/m1/s1
• InChIKey: MUXDOXWLOMIIML-JFHPUIQFSA-N
• XLogP: 6.20
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.80
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium?

The IUPAC name of 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium (CID 11686110) is 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium.

What is the SMILES notation for 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium?

The canonical SMILES for 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium is CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCCCCC[N+](C)(C)C)ccc2[C@@H](c2ccccc2)[C@H]1O.

What is the InChIKey of 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium?

The InChIKey is MUXDOXWLOMIIML-JFHPUIQFSA-N. The full InChI is InChI=1S/C31H48NO4S/c1-6-8-20-31(7-2)24-37(34,35)28-23-26(36-22-15-10-9-14-21-32(3,4)5)18-19-27(28)29(30(31)33)25-16-12-11-13-17-25/h11-13,16-19,23,29-30,33H,6-10,14-15,20-22,24H2,1-5H3/q+1/t29-,30-,31-/m1/s1.

What are the key properties of 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium?

6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium has a molecular weight of 530.80 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]hexyl-trimethylazanium is sourced from PubChem (CID 11686110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).