(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-1lambda6-benzothiepin-4-olate

C40H55N3O4S — CID 10122591

IUPAC(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-1lambda6-benzothiepin-4-olate
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)c2)[C@H]1[O-]
InChIInChI=1S/C40H55N3O4S/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/h9-17,26-27,38-39H,5-8,18-25,28-30H2,1-4H3/t38-,39-/m1/s1
InChIKeyXYTGXEDPENDQCJ-LJEWAXOPSA-N
MW673.96 g/mol
LogP5.99
Rot. Bonds13

About (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-1lambda6-benzothiepin-4-olate

(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-1lambda6-benzothiepin-4-olate (PubChem CID 10122591) has the molecular formula C40H55N3O4S and a molecular weight of 673.96 g/mol. Its IUPAC name is (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-olate.

Molecular Properties

Compound Name(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-1lambda6-benzothiepin-4-olate
PubChem CID10122591
Molecular FormulaC40H55N3O4S
Molecular Weight673.96 g/mol
Exact Mass673.39
IUPAC Name(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-1lambda6-benzothiepin-4-olate
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)c2)[C@H]1[O-]
InChIInChI=1S/C40H55N3O4S/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/h9-17,26-27,38-39H,5-8,18-25,28-30H2,1-4H3/t38-,39-/m1/s1
InChIKeyXYTGXEDPENDQCJ-LJEWAXOPSA-N
XLogP5.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.96
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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-1lambda6-benzothiepin-4-olate with MolForge

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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]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-olate?
The IUPAC name of (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-1lambda6-benzothiepin-4-olate (CID 10122591) is (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-1lambda6-benzothiepin-4-olate.
What is the SMILES notation for (4R,5R)-5-[3-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-olate?
The canonical SMILES for (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-1lambda6-benzothiepin-4-olate is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)c2)[C@H]1[O-].
What is the InChIKey of (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-1lambda6-benzothiepin-4-olate?
The InChIKey is XYTGXEDPENDQCJ-LJEWAXOPSA-N. The full InChI is InChI=1S/C40H55N3O4S/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/h9-17,26-27,38-39H,5-8,18-25,28-30H2,1-4H3/t38-,39-/m1/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]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-olate?
(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-1lambda6-benzothiepin-4-olate has a molecular weight of 673.96 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 6 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]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-olate is sourced from PubChem (CID 10122591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).