(4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate

C37H61N3O7S2 — CID 87320968

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-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate

(4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate (PubChem CID 87320968) has the molecular formula C37H61N3O7S2 and a molecular weight of 724.04 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-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate.

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-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate
• PubChem CID: 87320968
• Molecular Formula: C37H61N3O7S2
• Molecular Weight: 724.04 g/mol
• Exact Mass: 723.40
• 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-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate
• SMILES: CCCCC1(CCCC)CS(O)(O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O.CS(=O)(=O)[O-]
• InChI: InChI=1S/C36H57N3O4S.CH4O3S/c1-5-7-17-36(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;1-5(2,3)4/h11-16,27,34-35,40H,5-10,17-26,28H2,1-4H3,(H-,41,42);1H3,(H,2,3,4)/t34-,35-;/m1./s1
• InChIKey: HJUMHRKZHBCTPC-SWIBWIMJSA-N
• XLogP: 6.20
• TPSA: 133.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.04
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate?

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-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate (CID 87320968) 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-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate.

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-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate?

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-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate is CCCCC1(CCCC)CS(O)(O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O.CS(=O)(=O)[O-].

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-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate?

The InChIKey is HJUMHRKZHBCTPC-SWIBWIMJSA-N. The full InChI is InChI=1S/C36H57N3O4S.CH4O3S/c1-5-7-17-36(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;1-5(2,3)4/h11-16,27,34-35,40H,5-10,17-26,28H2,1-4H3,(H-,41,42);1H3,(H,2,3,4)/t34-,35-;/m1./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-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate?

(4R,5R)-5-[4-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate has a molecular weight of 724.04 g/mol, XLogP of 6.20, 14 rotatable bonds, 3 hydrogen bond donors, and 9 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-dihydroxy-4,5-dihydro-2H-1λ4-benzothiepin-4-ol;methanesulfonate is sourced from PubChem (CID 87320968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).