dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide

C38H55F3K2N2O9 — CID 158861225

IUPACdipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide
SMILESCCCC(O)(C#Cc1cccc(OCCN)c1)CCC.CCCC(O)(C#Cc1cccc(OCCNC(=O)C(F)(F)F)c1)CCC.CO.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H24F3NO3.C17H25NO2.CH2O3.CH4O.2K.H/c1-3-9-18(25,10-4-2)11-8-15-6-5-7-16(14-15)26-13-12-23-17(24)19(20,21)22;1-3-9-17(19,10-4-2)11-8-15-6-5-7-16(14-15)20-13-12-18;2-1-4-3;1-2;;;/h5-7,14,25H,3-4,9-10,12-13H2,1-2H3,(H,23,24);5-7,14,19H,3-4,9-10,12-13,18H2,1-2H3;1,3H;2H,1H3;;;/q;;;;2*+1;-1/p-1
InChIKeyXJEOMQPSZLGQCJ-UHFFFAOYSA-M
MW819.05 g/mol
LogP-1.70
Rot. Bonds16

About dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide

dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide (PubChem CID 158861225) has the molecular formula C38H55F3K2N2O9 and a molecular weight of 819.05 g/mol. Its IUPAC name is dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide.

Molecular Properties

Compound Namedipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide
PubChem CID158861225
Molecular FormulaC38H55F3K2N2O9
Molecular Weight819.05 g/mol
Exact Mass818.31
IUPAC Namedipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide
SMILESCCCC(O)(C#Cc1cccc(OCCN)c1)CCC.CCCC(O)(C#Cc1cccc(OCCNC(=O)C(F)(F)F)c1)CCC.CO.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H24F3NO3.C17H25NO2.CH2O3.CH4O.2K.H/c1-3-9-18(25,10-4-2)11-8-15-6-5-7-16(14-15)26-13-12-23-17(24)19(20,21)22;1-3-9-17(19,10-4-2)11-8-15-6-5-7-16(14-15)20-13-12-18;2-1-4-3;1-2;;;/h5-7,14,25H,3-4,9-10,12-13H2,1-2H3,(H,23,24);5-7,14,19H,3-4,9-10,12-13,18H2,1-2H3;1,3H;2H,1H3;;;/q;;;;2*+1;-1/p-1
InChIKeyXJEOMQPSZLGQCJ-UHFFFAOYSA-M
XLogP-1.70
TPSA183.63 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500819.05
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide?
The IUPAC name of dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide (CID 158861225) is dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide.
What is the SMILES notation for dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide?
The canonical SMILES for dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide is CCCC(O)(C#Cc1cccc(OCCN)c1)CCC.CCCC(O)(C#Cc1cccc(OCCNC(=O)C(F)(F)F)c1)CCC.CO.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide?
The InChIKey is XJEOMQPSZLGQCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24F3NO3.C17H25NO2.CH2O3.CH4O.2K.H/c1-3-9-18(25,10-4-2)11-8-15-6-5-7-16(14-15)26-13-12-23-17(24)19(20,21)22;1-3-9-17(19,10-4-2)11-8-15-6-5-7-16(14-15)20-13-12-18;2-1-4-3;1-2;;;/h5-7,14,25H,3-4,9-10,12-13H2,1-2H3,(H,23,24);5-7,14,19H,3-4,9-10,12-13,18H2,1-2H3;1,3H;2H,1H3;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide?
dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide has a molecular weight of 819.05 g/mol, XLogP of -1.70, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide is sourced from PubChem (CID 158861225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).