(4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C38H60N3O6S+ — CID 11707494

IUPAC(4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O
InChIInChI=1S/C38H60N3O6S/c1-5-7-15-38(16-8-6-2)30-48(43,44)35-14-11-32(39(3)4)29-34(35)36(37(38)42)31-9-12-33(13-10-31)47-28-27-46-26-25-45-24-23-41-20-17-40(18-21-41)19-22-41/h9-14,29,36-37,42H,5-8,15-28,30H2,1-4H3/q+1/t36-,37-/m1/s1
InChIKeyQYMUFMXHGNOBEK-FZNHDDJXSA-N
MW686.98 g/mol
LogP4.96
Rot. Bonds18

About (4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11707494) has the molecular formula C38H60N3O6S+ and a molecular weight of 686.98 g/mol. Its IUPAC name is (4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11707494
Molecular FormulaC38H60N3O6S+
Molecular Weight686.98 g/mol
Exact Mass686.42
IUPAC Name(4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O
InChIInChI=1S/C38H60N3O6S/c1-5-7-15-38(16-8-6-2)30-48(43,44)35-14-11-32(39(3)4)29-34(35)36(37(38)42)31-9-12-33(13-10-31)47-28-27-46-26-25-45-24-23-41-20-17-40(18-21-41)19-22-41/h9-14,29,36-37,42H,5-8,15-28,30H2,1-4H3/q+1/t36-,37-/m1/s1
InChIKeyQYMUFMXHGNOBEK-FZNHDDJXSA-N
XLogP4.96
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.98
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11707494) is (4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O.
What is the InChIKey of (4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is QYMUFMXHGNOBEK-FZNHDDJXSA-N. The full InChI is InChI=1S/C38H60N3O6S/c1-5-7-15-38(16-8-6-2)30-48(43,44)35-14-11-32(39(3)4)29-34(35)36(37(38)42)31-9-12-33(13-10-31)47-28-27-46-26-25-45-24-23-41-20-17-40(18-21-41)19-22-41/h9-14,29,36-37,42H,5-8,15-28,30H2,1-4H3/q+1/t36-,37-/m1/s1.
What are the key properties of (4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 686.98 g/mol, XLogP of 4.96, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[4-[2-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11707494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).