2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium

C45H71N3O5S+2 — CID 59109032

About 2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium

2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium (PubChem CID 59109032) has the molecular formula C45H71N3O5S+2 and a molecular weight of 766.15 g/mol. Its IUPAC name is 2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium
• PubChem CID: 59109032
• Molecular Formula: C45H71N3O5S+2
• Molecular Weight: 766.15 g/mol
• Exact Mass: 765.51
• IUPAC Name: 2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCC[N+](C)(C)CCCCCC[N+](C)(C)CCOc3cccc(C)c3)c2)[C@H]1O
• InChI: InChI=1S/C45H71N3O5S/c1-10-12-25-45(11-2)35-54(50,51)42-24-23-38(46(4)5)34-41(42)43(44(45)49)37-20-18-22-40(33-37)53-31-29-48(8,9)27-16-14-13-15-26-47(6,7)28-30-52-39-21-17-19-36(3)32-39/h17-24,32-34,43-44,49H,10-16,25-31,35H2,1-9H3/q+2/t43-,44-,45-/m1/s1
• InChIKey: ZZUMMWCFDSXUHF-HRGNWNEMSA-N
• XLogP: 8.10
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.15
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium?

The IUPAC name of 2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium (CID 59109032) is 2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium.

What is the SMILES notation for 2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium?

The canonical SMILES for 2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCC[N+](C)(C)CCCCCC[N+](C)(C)CCOc3cccc(C)c3)c2)[C@H]1O.

What is the InChIKey of 2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium?

The InChIKey is ZZUMMWCFDSXUHF-HRGNWNEMSA-N. The full InChI is InChI=1S/C45H71N3O5S/c1-10-12-25-45(11-2)35-54(50,51)42-24-23-38(46(4)5)34-41(42)43(44(45)49)37-20-18-22-40(33-37)53-31-29-48(8,9)27-16-14-13-15-26-47(6,7)28-30-52-39-21-17-19-36(3)32-39/h17-24,32-34,43-44,49H,10-16,25-31,35H2,1-9H3/q+2/t43-,44-,45-/m1/s1.

What are the key properties of 2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium?

2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium has a molecular weight of 766.15 g/mol, XLogP of 8.10, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium is sourced from PubChem (CID 59109032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).