(4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride

C180H263Cl2N13O28S6 — CID 157263441

About (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride

(4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride (PubChem CID 157263441) has the molecular formula C180H263Cl2N13O28S6 and a molecular weight of 3320.45 g/mol. Its IUPAC name is (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride.

Molecular Properties

• Compound Name: (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride
• PubChem CID: 157263441
• Molecular Formula: C180H263Cl2N13O28S6
• Molecular Weight: 3320.45 g/mol
• Exact Mass: 3316.73
• IUPAC Name: (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride
• SMILES: CCCCC1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)c2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(COCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCC(=O)NCC(=O)O)cc2)C1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN(CC)CC(=O)O)cc2)C1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)c2)[C@H]1O.CS(=O)(=O)[O-].[Cl-].[Cl-]
• InChI: InChI=1S/C40H56N3O4S.C38H52N3O4S.C36H56N3O4S.C35H54N2O6S.C30H42N2O7S.CH4O3S.2ClH/c1-5-7-18-40(19-8-6-2)30-48(45,46)37-17-16-34(41(3)4)27-36(37)38(39(40)44)33-10-9-11-35(26-33)47-29-32-14-12-31(13-15-32)28-43-23-20-42(21-24-43)22-25-43;1-5-7-17-38(6-2)28-46(43,44)35-16-15-32(39(3)4)25-34(35)36(37(38)42)31-9-8-10-33(24-31)45-27-30-13-11-29(12-14-30)26-41-21-18-40(19-22-41)20-23-41;1-5-7-16-36(17-8-6-2)28-44(41,42)33-15-14-31(37(3)4)26-32(33)34(35(36)40)30-12-10-29(11-13-30)27-43-25-9-21-39-22-18-38(19-23-39)20-24-39;1-6-9-20-35(21-10-7-2)26-44(41,42)31-19-16-28(36(4)5)24-30(31)33(34(35)40)27-14-17-29(18-15-27)43-23-13-11-12-22-37(8-3)25-32(38)39;1-5-7-15-30(16-8-6-2)20-40(37,38)25-14-11-22(32(3)4)17-24(25)28(29(30)36)21-9-12-23(13-10-21)39-19-26(33)31-18-27(34)35;1-5(2,3)4;;/h9-17,26-27,38-39,44H,5-8,18-25,28-30H2,1-4H3;8-16,24-25,36-37,42H,5-7,17-23,26-28H2,1-4H3;10-15,26,34-35,40H,5-9,16-25,27-28H2,1-4H3;14-19,24,33-34,40H,6-13,20-23,25-26H2,1-5H3,(H,38,39);9-14,17,28-29,36H,5-8,15-16,18-20H2,1-4H3,(H,31,33)(H,34,35);1H3,(H,2,3,4);2*1H/q3*+1;;;;;/p-3/t38-,39-;36-,37-,38?;34-,35-;33-,34?;28-,29?;;;/m11111.../s1
• InChIKey: MOZCUJSIUJNMGA-ZWXHUJAQSA-K
• XLogP: 21.42
• TPSA: 508.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 69
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3320.45
LogP ≤ 5	21.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride?

The IUPAC name of (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride (CID 157263441) is (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride.

What is the SMILES notation for (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride?

The canonical SMILES for (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride is CCCCC1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)c2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(COCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCC(=O)NCC(=O)O)cc2)C1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN(CC)CC(=O)O)cc2)C1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)c2)[C@H]1O.CS(=O)(=O)[O-].[Cl-].[Cl-].

What is the InChIKey of (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride?

The InChIKey is MOZCUJSIUJNMGA-ZWXHUJAQSA-K. The full InChI is InChI=1S/C40H56N3O4S.C38H52N3O4S.C36H56N3O4S.C35H54N2O6S.C30H42N2O7S.CH4O3S.2ClH/c1-5-7-18-40(19-8-6-2)30-48(45,46)37-17-16-34(41(3)4)27-36(37)38(39(40)44)33-10-9-11-35(26-33)47-29-32-14-12-31(13-15-32)28-43-23-20-42(21-24-43)22-25-43;1-5-7-17-38(6-2)28-46(43,44)35-16-15-32(39(3)4)25-34(35)36(37(38)42)31-9-8-10-33(24-31)45-27-30-13-11-29(12-14-30)26-41-21-18-40(19-22-41)20-23-41;1-5-7-16-36(17-8-6-2)28-44(41,42)33-15-14-31(37(3)4)26-32(33)34(35(36)40)30-12-10-29(11-13-30)27-43-25-9-21-39-22-18-38(19-23-39)20-24-39;1-6-9-20-35(21-10-7-2)26-44(41,42)31-19-16-28(36(4)5)24-30(31)33(34(35)40)27-14-17-29(18-15-27)43-23-13-11-12-22-37(8-3)25-32(38)39;1-5-7-15-30(16-8-6-2)20-40(37,38)25-14-11-22(32(3)4)17-24(25)28(29(30)36)21-9-12-23(13-10-21)39-19-26(33)31-18-27(34)35;1-5(2,3)4;;/h9-17,26-27,38-39,44H,5-8,18-25,28-30H2,1-4H3;8-16,24-25,36-37,42H,5-7,17-23,26-28H2,1-4H3;10-15,26,34-35,40H,5-9,16-25,27-28H2,1-4H3;14-19,24,33-34,40H,6-13,20-23,25-26H2,1-5H3,(H,38,39);9-14,17,28-29,36H,5-8,15-16,18-20H2,1-4H3,(H,31,33)(H,34,35);1H3,(H,2,3,4);2*1H/q3*+1;;;;;/p-3/t38-,39-;36-,37-,38?;34-,35-;33-,34?;28-,29?;;;/m11111.../s1.

What are the key properties of (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride?

(4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride has a molecular weight of 3320.45 g/mol, XLogP of 21.42, 69 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-5-[3-[[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;(4R,5R)-5-[4-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propoxymethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid;methanesulfonate;dichloride is sourced from PubChem (CID 157263441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).