(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;chloride

C78H119ClN5O10S2+ — CID 158136642

IUPAC(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;chloride
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(CNC)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+](CC)(CC)CC)cc2)[C@H]1O.[Cl-]
InChIInChI=1S/C40H56N3O4S.C38H63N2O6S.ClH/c1-4-6-18-40(19-7-5-2)30-48(45,46)37-17-12-33(27-41-3)26-36(37)38(39(40)44)34-13-15-35(16-14-34)47-29-32-10-8-31(9-11-32)28-43-23-20-42(21-24-43)22-25-43;1-8-13-21-38(22-14-9-2)30-47(42,43)35-20-17-32(39(6)7)29-34(35)36(37(38)41)31-15-18-33(19-16-31)46-28-27-45-26-25-44-24-23-40(10-3,11-4)12-5;/h8-17,26,38-39,41,44H,4-7,18-25,27-30H2,1-3H3;15-20,29,36-37,41H,8-14,21-28,30H2,1-7H3;1H/q2*+1;/p-1/t38-,39-;36-,37-;/m11./s1
InChIKeyFJHPWIFFSRGSPP-ZHYQHEJXSA-M
MW1386.42 g/mol
LogP9.97
Rot. Bonds35

About (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;chloride

(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;chloride (PubChem CID 158136642) has the molecular formula C78H119ClN5O10S2+ and a molecular weight of 1386.42 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-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;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-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;chloride
PubChem CID158136642
Molecular FormulaC78H119ClN5O10S2+
Molecular Weight1386.42 g/mol
Exact Mass1384.81
IUPAC Name(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;chloride
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(CNC)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+](CC)(CC)CC)cc2)[C@H]1O.[Cl-]
InChIInChI=1S/C40H56N3O4S.C38H63N2O6S.ClH/c1-4-6-18-40(19-7-5-2)30-48(45,46)37-17-12-33(27-41-3)26-36(37)38(39(40)44)34-13-15-35(16-14-34)47-29-32-10-8-31(9-11-32)28-43-23-20-42(21-24-43)22-25-43;1-8-13-21-38(22-14-9-2)30-47(42,43)35-20-17-32(39(6)7)29-34(35)36(37(38)41)31-15-18-33(19-16-31)46-28-27-45-26-25-44-24-23-40(10-3,11-4)12-5;/h8-17,26,38-39,41,44H,4-7,18-25,27-30H2,1-3H3;15-20,29,36-37,41H,8-14,21-28,30H2,1-7H3;1H/q2*+1;/p-1/t38-,39-;36-,37-;/m11./s1
InChIKeyFJHPWIFFSRGSPP-ZHYQHEJXSA-M
XLogP9.97
TPSA164.17 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001386.42
LogP ≤ 59.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;chloride with MolForge

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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-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;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-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;chloride (CID 158136642) is (4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;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-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;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-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;chloride is CCCCC1(CCCC)CS(=O)(=O)c2ccc(CNC)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+](CC)(CC)CC)cc2)[C@H]1O.[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-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;chloride?
The InChIKey is FJHPWIFFSRGSPP-ZHYQHEJXSA-M. The full InChI is InChI=1S/C40H56N3O4S.C38H63N2O6S.ClH/c1-4-6-18-40(19-7-5-2)30-48(45,46)37-17-12-33(27-41-3)26-36(37)38(39(40)44)34-13-15-35(16-14-34)47-29-32-10-8-31(9-11-32)28-43-23-20-42(21-24-43)22-25-43;1-8-13-21-38(22-14-9-2)30-47(42,43)35-20-17-32(39(6)7)29-34(35)36(37(38)41)31-15-18-33(19-16-31)46-28-27-45-26-25-44-24-23-40(10-3,11-4)12-5;/h8-17,26,38-39,41,44H,4-7,18-25,27-30H2,1-3H3;15-20,29,36-37,41H,8-14,21-28,30H2,1-7H3;1H/q2*+1;/p-1/t38-,39-;36-,37-;/m11./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-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;chloride?
(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;chloride has a molecular weight of 1386.42 g/mol, XLogP of 9.97, 35 rotatable bonds, 3 hydrogen bond donors, and 13 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-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethyl-triethylazanium;chloride is sourced from PubChem (CID 158136642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).