(4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C37H58N3O4S+ — CID 11505722

IUPAC(4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O
InChIInChI=1S/C37H58N3O4S/c1-5-7-18-37(19-8-6-2)29-45(42,43)34-17-14-31(38(3)4)28-33(34)35(36(37)41)30-12-15-32(16-13-30)44-27-11-9-10-23-40-24-20-39(21-25-40)22-26-40/h12-17,28,35-36,41H,5-11,18-27,29H2,1-4H3/q+1/t35-,36-/m1/s1
InChIKeyDTJHOWZUJHCGHF-LQFQNGICSA-N
MW640.96 g/mol
LogP6.09
Rot. Bonds15

About (4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11505722) has the molecular formula C37H58N3O4S+ and a molecular weight of 640.96 g/mol. Its IUPAC name is (4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11505722
Molecular FormulaC37H58N3O4S+
Molecular Weight640.96 g/mol
Exact Mass640.41
IUPAC Name(4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O
InChIInChI=1S/C37H58N3O4S/c1-5-7-18-37(19-8-6-2)29-45(42,43)34-17-14-31(38(3)4)28-33(34)35(36(37)41)30-12-15-32(16-13-30)44-27-11-9-10-23-40-24-20-39(21-25-40)22-26-40/h12-17,28,35-36,41H,5-11,18-27,29H2,1-4H3/q+1/t35-,36-/m1/s1
InChIKeyDTJHOWZUJHCGHF-LQFQNGICSA-N
XLogP6.09
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.96
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11505722) is (4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O.
What is the InChIKey of (4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is DTJHOWZUJHCGHF-LQFQNGICSA-N. The full InChI is InChI=1S/C37H58N3O4S/c1-5-7-18-37(19-8-6-2)29-45(42,43)34-17-14-31(38(3)4)28-33(34)35(36(37)41)30-12-15-32(16-13-30)44-27-11-9-10-23-40-24-20-39(21-25-40)22-26-40/h12-17,28,35-36,41H,5-11,18-27,29H2,1-4H3/q+1/t35-,36-/m1/s1.
What are the key properties of (4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 640.96 g/mol, XLogP of 6.09, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[4-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11505722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).