(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride

C114H158Cl3N7O15S4 — CID 158171515

About (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride

(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride (PubChem CID 158171515) has the molecular formula C114H158Cl3N7O15S4 and a molecular weight of 2101.18 g/mol. Its IUPAC name is (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride.

Molecular Properties

• Compound Name: (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride
• PubChem CID: 158171515
• Molecular Formula: C114H158Cl3N7O15S4
• Molecular Weight: 2101.18 g/mol
• Exact Mass: 2097.98
• IUPAC Name: (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride
• SMILES: C1CN2CCN1CC2.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(CO)cc3)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(CO)cc3)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.O=S(Cl)Cl.[Cl-]
• InChI: InChI=1S/C40H56N3O4S.2C34H45NO5S.C6H12N2.Cl2OS.ClH/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43;2*1-5-7-19-34(20-8-6-2)24-41(38,39)31-18-15-28(35(3)4)21-30(31)32(33(34)37)27-13-16-29(17-14-27)40-23-26-11-9-25(22-36)10-12-26;1-2-8-5-3-7(1)4-6-8;1-4(2)3;/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3;2*9-18,21,32-33,36-37H,5-8,19-20,22-24H2,1-4H3;1-6H2;;1H/q+1;;;;;/p-1/t38-,39-;2*32-,33-;;;/m111.../s1
• InChIKey: STEDKLVYCCIHER-PEQRMPBGSA-M
• XLogP: 17.23
• TPSA: 267.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2101.18
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride?

The IUPAC name of (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride (CID 158171515) is (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride.

What is the SMILES notation for (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride?

The canonical SMILES for (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride is C1CN2CCN1CC2.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(CO)cc3)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(CO)cc3)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.O=S(Cl)Cl.[Cl-].

What is the InChIKey of (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride?

The InChIKey is STEDKLVYCCIHER-PEQRMPBGSA-M. The full InChI is InChI=1S/C40H56N3O4S.2C34H45NO5S.C6H12N2.Cl2OS.ClH/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43;2*1-5-7-19-34(20-8-6-2)24-41(38,39)31-18-15-28(35(3)4)21-30(31)32(33(34)37)27-13-16-29(17-14-27)40-23-26-11-9-25(22-36)10-12-26;1-2-8-5-3-7(1)4-6-8;1-4(2)3;/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3;2*9-18,21,32-33,36-37H,5-8,19-20,22-24H2,1-4H3;1-6H2;;1H/q+1;;;;;/p-1/t38-,39-;2*32-,33-;;;/m111.../s1.

What are the key properties of (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride?

(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride has a molecular weight of 2101.18 g/mol, XLogP of 17.23, 37 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;1,4-diazabicyclo[2.2.2]octane;bis((4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol);thionyl dichloride;chloride is sourced from PubChem (CID 158171515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).