(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;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-ethylamino]acetic acid

C71H110N5O10S2+ — CID 157333946

IUPAC(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;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-ethylamino]acetic acid
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN(CC)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
InChIInChI=1S/C36H56N3O4S.C35H54N2O6S/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;1-6-9-20-35(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/h11-16,27,34-35,40H,5-10,17-26,28H2,1-4H3;14-19,24,33-34,40H,6-13,20-23,25-26H2,1-5H3,(H,38,39)/q+1;/t34-,35-;33-,34-/m11/s1
InChIKeyBFPOFALNKCVGKM-WEOZMACWSA-N
MW1257.82 g/mol
LogP12.06
Rot. Bonds32

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;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-ethylamino]acetic acid

(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;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-ethylamino]acetic acid (PubChem CID 157333946) has the molecular formula C71H110N5O10S2+ and a molecular weight of 1257.82 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;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-ethylamino]acetic acid.

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;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-ethylamino]acetic acid
PubChem CID157333946
Molecular FormulaC71H110N5O10S2+
Molecular Weight1257.82 g/mol
Exact Mass1256.77
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;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-ethylamino]acetic acid
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN(CC)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
InChIInChI=1S/C36H56N3O4S.C35H54N2O6S/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;1-6-9-20-35(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/h11-16,27,34-35,40H,5-10,17-26,28H2,1-4H3;14-19,24,33-34,40H,6-13,20-23,25-26H2,1-5H3,(H,38,39)/q+1;/t34-,35-;33-,34-/m11/s1
InChIKeyBFPOFALNKCVGKM-WEOZMACWSA-N
XLogP12.06
TPSA177.46 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.82
LogP ≤ 512.06
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-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;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-ethylamino]acetic acid 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-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;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-ethylamino]acetic acid?
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;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-ethylamino]acetic acid (CID 157333946) 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;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-ethylamino]acetic acid.
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;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-ethylamino]acetic acid?
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;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-ethylamino]acetic acid is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN(CC)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.
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;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-ethylamino]acetic acid?
The InChIKey is BFPOFALNKCVGKM-WEOZMACWSA-N. The full InChI is InChI=1S/C36H56N3O4S.C35H54N2O6S/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;1-6-9-20-35(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/h11-16,27,34-35,40H,5-10,17-26,28H2,1-4H3;14-19,24,33-34,40H,6-13,20-23,25-26H2,1-5H3,(H,38,39)/q+1;/t34-,35-;33-,34-/m11/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;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-ethylamino]acetic acid?
(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;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-ethylamino]acetic acid has a molecular weight of 1257.82 g/mol, XLogP of 12.06, 32 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-yl)butoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;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-ethylamino]acetic acid is sourced from PubChem (CID 157333946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).