(4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate

C38H62N2O6S — CID 54756401

About (4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate (PubChem CID 54756401) has the molecular formula C38H62N2O6S and a molecular weight of 674.99 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate.

Molecular Properties

• Compound Name: (4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate
• PubChem CID: 54756401
• Molecular Formula: C38H62N2O6S
• Molecular Weight: 674.99 g/mol
• Exact Mass: 674.43
• IUPAC Name: (4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+](CC)(CC)CC)cc2)[C@H]1[O-]
• InChI: InChI=1S/C38H62N2O6S/c1-8-13-21-38(22-14-9-2)30-47(42,43)35-20-17-32(39(6)7)29-34(35)36(37(38)41)31-15-18-33(19-16-31)46-28-27-45-26-25-44-24-23-40(10-3,11-4)12-5/h15-20,29,36-37H,8-14,21-28,30H2,1-7H3/t36-,37-/m1/s1
• InChIKey: ZTZSKYOVKKJOHP-FZNHDDJXSA-N
• XLogP: 6.06
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.99
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate?

The IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate (CID 54756401) is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate.

What is the SMILES notation for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate?

The canonical SMILES for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+](CC)(CC)CC)cc2)[C@H]1[O-].

What is the InChIKey of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate?

The InChIKey is ZTZSKYOVKKJOHP-FZNHDDJXSA-N. The full InChI is InChI=1S/C38H62N2O6S/c1-8-13-21-38(22-14-9-2)30-47(42,43)35-20-17-32(39(6)7)29-34(35)36(37(38)41)31-15-18-33(19-16-31)46-28-27-45-26-25-44-24-23-40(10-3,11-4)12-5/h15-20,29,36-37H,8-14,21-28,30H2,1-7H3/t36-,37-/m1/s1.

What are the key properties of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate?

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate has a molecular weight of 674.99 g/mol, XLogP of 6.06, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[4-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-olate is sourced from PubChem (CID 54756401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).