potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate

C52H97KN4O7 — CID 171562606

IUPACpotassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC[O-].CCCCCCCCCCCOC(=O)CCCCCN1CCC(OCCNC(=O)c2ncc[nH]2)C1.[K+]
InChIInChI=1S/C27H48N4O4.C25H49O3.K/c1-2-3-4-5-6-7-8-9-13-21-35-25(32)14-11-10-12-19-31-20-15-24(23-31)34-22-18-30-27(33)26-28-16-17-29-26;1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-25(27)22-18-14-11-15-19-23-26;/h16-17,24H,2-15,18-23H2,1H3,(H,28,29)(H,30,33);24H,3-23H2,1-2H3;/q;-1;+1
InChIKeyOPALTDVHCBVYTH-UHFFFAOYSA-N
MW929.47 g/mol
LogP8.97
Rot. Bonds43

About potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate

potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate (PubChem CID 171562606) has the molecular formula C52H97KN4O7 and a molecular weight of 929.47 g/mol. Its IUPAC name is potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate.

Molecular Properties

Compound Namepotassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate
PubChem CID171562606
Molecular FormulaC52H97KN4O7
Molecular Weight929.47 g/mol
Exact Mass928.70
IUPAC Namepotassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC[O-].CCCCCCCCCCCOC(=O)CCCCCN1CCC(OCCNC(=O)c2ncc[nH]2)C1.[K+]
InChIInChI=1S/C27H48N4O4.C25H49O3.K/c1-2-3-4-5-6-7-8-9-13-21-35-25(32)14-11-10-12-19-31-20-15-24(23-31)34-22-18-30-27(33)26-28-16-17-29-26;1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-25(27)22-18-14-11-15-19-23-26;/h16-17,24H,2-15,18-23H2,1H3,(H,28,29)(H,30,33);24H,3-23H2,1-2H3;/q;-1;+1
InChIKeyOPALTDVHCBVYTH-UHFFFAOYSA-N
XLogP8.97
TPSA145.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.47
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate 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 potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate?
The IUPAC name of potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate (CID 171562606) is potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate.
What is the SMILES notation for potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate?
The canonical SMILES for potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC[O-].CCCCCCCCCCCOC(=O)CCCCCN1CCC(OCCNC(=O)c2ncc[nH]2)C1.[K+].
What is the InChIKey of potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate?
The InChIKey is OPALTDVHCBVYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N4O4.C25H49O3.K/c1-2-3-4-5-6-7-8-9-13-21-35-25(32)14-11-10-12-19-31-20-15-24(23-31)34-22-18-30-27(33)26-28-16-17-29-26;1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-25(27)22-18-14-11-15-19-23-26;/h16-17,24H,2-15,18-23H2,1H3,(H,28,29)(H,30,33);24H,3-23H2,1-2H3;/q;-1;+1.
What are the key properties of potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate?
potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate has a molecular weight of 929.47 g/mol, XLogP of 8.97, 43 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 6-[3-[2-(1H-imidazole-2-carbonylamino)ethoxy]pyrrolidin-1-yl]hexanoate is sourced from PubChem (CID 171562606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).