2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium

C31H48NO6S+ — CID 11571157

IUPAC2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCOCCOCC[N+](C)(C)C)ccc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C31H48NO6S/c1-6-8-16-31(7-2)24-39(34,35)28-23-26(38-22-21-37-20-19-36-18-17-32(3,4)5)14-15-27(28)29(30(31)33)25-12-10-9-11-13-25/h9-15,23,29-30,33H,6-8,16-22,24H2,1-5H3/q+1/t29-,30-,31-/m1/s1
InChIKeyPQHNDBBZCBODHR-JFHPUIQFSA-N
MW562.79 g/mol
LogP4.67
Rot. Bonds15

About 2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium

2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium (PubChem CID 11571157) has the molecular formula C31H48NO6S+ and a molecular weight of 562.79 g/mol. Its IUPAC name is 2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium
PubChem CID11571157
Molecular FormulaC31H48NO6S+
Molecular Weight562.79 g/mol
Exact Mass562.32
IUPAC Name2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCOCCOCC[N+](C)(C)C)ccc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C31H48NO6S/c1-6-8-16-31(7-2)24-39(34,35)28-23-26(38-22-21-37-20-19-36-18-17-32(3,4)5)14-15-27(28)29(30(31)33)25-12-10-9-11-13-25/h9-15,23,29-30,33H,6-8,16-22,24H2,1-5H3/q+1/t29-,30-,31-/m1/s1
InChIKeyPQHNDBBZCBODHR-JFHPUIQFSA-N
XLogP4.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.79
LogP ≤ 54.67
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 2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium (CID 11571157) is 2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium is CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCOCCOCC[N+](C)(C)C)ccc2[C@@H](c2ccccc2)[C@H]1O.
What is the InChIKey of 2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium?
The InChIKey is PQHNDBBZCBODHR-JFHPUIQFSA-N. The full InChI is InChI=1S/C31H48NO6S/c1-6-8-16-31(7-2)24-39(34,35)28-23-26(38-22-21-37-20-19-36-18-17-32(3,4)5)14-15-27(28)29(30(31)33)25-12-10-9-11-13-25/h9-15,23,29-30,33H,6-8,16-22,24H2,1-5H3/q+1/t29-,30-,31-/m1/s1.
What are the key properties of 2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium?
2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium has a molecular weight of 562.79 g/mol, XLogP of 4.67, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]ethoxy]ethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 11571157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).