(4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol

C36H56N3O5S+ — CID 11513254

IUPAC(4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O
InChIInChI=1S/C36H56N3O5S/c1-5-7-15-36(16-8-6-2)28-45(41,42)33-14-11-30(37(3)4)27-32(33)34(35(36)40)29-9-12-31(13-10-29)44-26-25-43-24-23-39-20-17-38(18-21-39)19-22-39/h9-14,27,34-35,40H,5-8,15-26,28H2,1-4H3/q+1/t34-,35-/m1/s1
InChIKeyAEIIUJJQHJHHGW-VSJLXWSYSA-N
MW642.93 g/mol
LogP4.94
Rot. Bonds15

About (4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol

(4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol (PubChem CID 11513254) has the molecular formula C36H56N3O5S+ and a molecular weight of 642.93 g/mol. Its IUPAC name is (4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
PubChem CID11513254
Molecular FormulaC36H56N3O5S+
Molecular Weight642.93 g/mol
Exact Mass642.39
IUPAC Name(4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O
InChIInChI=1S/C36H56N3O5S/c1-5-7-15-36(16-8-6-2)28-45(41,42)33-14-11-30(37(3)4)27-32(33)34(35(36)40)29-9-12-31(13-10-29)44-26-25-43-24-23-39-20-17-38(18-21-39)19-22-39/h9-14,27,34-35,40H,5-8,15-26,28H2,1-4H3/q+1/t34-,35-/m1/s1
InChIKeyAEIIUJJQHJHHGW-VSJLXWSYSA-N
XLogP4.94
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.93
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol (CID 11513254) is (4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O.
What is the InChIKey of (4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol?
The InChIKey is AEIIUJJQHJHHGW-VSJLXWSYSA-N. The full InChI is InChI=1S/C36H56N3O5S/c1-5-7-15-36(16-8-6-2)28-45(41,42)33-14-11-30(37(3)4)27-32(33)34(35(36)40)29-9-12-31(13-10-29)44-26-25-43-24-23-39-20-17-38(18-21-39)19-22-39/h9-14,27,34-35,40H,5-8,15-26,28H2,1-4H3/q+1/t34-,35-/m1/s1.
What are the key properties of (4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol?
(4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol has a molecular weight of 642.93 g/mol, XLogP of 4.94, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[4-[2-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol is sourced from PubChem (CID 11513254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).