(4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride

C141H209ClN10O24S5 — CID 157407075

About (4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride

(4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride (PubChem CID 157407075) has the molecular formula C141H209ClN10O24S5 and a molecular weight of 2624.06 g/mol. Its IUPAC name is (4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride.

Molecular Properties

• Compound Name: (4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride
• PubChem CID: 157407075
• Molecular Formula: C141H209ClN10O24S5
• Molecular Weight: 2624.06 g/mol
• Exact Mass: 2621.37
• IUPAC Name: (4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCC(=O)NCC(=O)O)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN(C)CC(=O)O)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O.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-]
• InChI: InChI=1S/C40H56N3O4S.C36H56N3O4S.C34H52N2O6S.C30H42N2O7S.CH4O3S.ClH/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;1-5-7-17-36(18-8-6-2)28-44(41,42)33-16-13-30(37(3)4)27-32(33)34(35(36)40)29-11-14-31(15-12-29)43-26-10-9-22-39-23-19-38(20-24-39)21-25-39;1-6-8-19-34(20-9-7-2)25-43(40,41)30-18-15-27(35(3)4)23-29(30)32(33(34)39)26-13-16-28(17-14-26)42-22-12-10-11-21-36(5)24-31(37)38;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;11-16,27,34-35,40H,5-10,17-26,28H2,1-4H3;13-18,23,32-33,39H,6-12,19-22,24-25H2,1-5H3,(H,37,38);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);1H/q2*+1;;;;/p-2/t38-,39-;34-,35-;32-,33-;28-,29-;;/m1111../s1
• InChIKey: VDXLHQUSPUQNFG-IXCJFLKTSA-L
• XLogP: 18.44
• TPSA: 437.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 57
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2624.06
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride?

The IUPAC name of (4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride (CID 157407075) is (4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride.

What is the SMILES notation for (4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride?

The canonical SMILES for (4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCC(=O)NCC(=O)O)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN(C)CC(=O)O)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O.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-].

What is the InChIKey of (4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride?

The InChIKey is VDXLHQUSPUQNFG-IXCJFLKTSA-L. The full InChI is InChI=1S/C40H56N3O4S.C36H56N3O4S.C34H52N2O6S.C30H42N2O7S.CH4O3S.ClH/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;1-5-7-17-36(18-8-6-2)28-44(41,42)33-16-13-30(37(3)4)27-32(33)34(35(36)40)29-11-14-31(15-12-29)43-26-10-9-22-39-23-19-38(20-24-39)21-25-39;1-6-8-19-34(20-9-7-2)25-43(40,41)30-18-15-27(35(3)4)23-29(30)32(33(34)39)26-13-16-28(17-14-26)42-22-12-10-11-21-36(5)24-31(37)38;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;11-16,27,34-35,40H,5-10,17-26,28H2,1-4H3;13-18,23,32-33,39H,6-12,19-22,24-25H2,1-5H3,(H,37,38);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);1H/q2*+1;;;;/p-2/t38-,39-;34-,35-;32-,33-;28-,29-;;/m1111../s1.

What are the key properties of (4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride?

(4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride has a molecular weight of 2624.06 g/mol, XLogP of 18.44, 57 rotatable bonds, 7 hydrogen bond donors, and 29 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-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-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;2-[[2-[4-[(4R,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-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-methylamino]acetic acid;methanesulfonate;chloride is sourced from PubChem (CID 157407075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).