[3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate

C66H118N3O12S+ — CID 177097937

IUPAC[3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCOC(=O)CC(C)(C)COC(=O)O[C@H](C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1
InChIInChI=1S/C66H118N3O12S/c1-8-11-14-17-19-21-23-25-27-29-31-34-38-45-59(70)77-53-58(54-78-60(71)46-39-35-32-30-28-26-24-22-20-18-15-12-9-2)81-61(72)47-40-36-33-37-42-49-75-62(73)51-66(5,6)55-79-65(74)80-56(4)69(7)48-43-44-57(52-69)63-64(68-82-67-63)76-50-41-16-13-10-3/h44,56,58H,8-43,45-55H2,1-7H3/q+1/t56-,69?/m1/s1
InChIKeyDGDJIKBLMDPOLM-YGHIRNJKSA-N
MW1177.75 g/mol
LogP17.49
Rot. Bonds54

About [3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate

[3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate (PubChem CID 177097937) has the molecular formula C66H118N3O12S+ and a molecular weight of 1177.75 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate.

Molecular Properties

Compound Name[3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate
PubChem CID177097937
Molecular FormulaC66H118N3O12S+
Molecular Weight1177.75 g/mol
Exact Mass1176.84
IUPAC Name[3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCOC(=O)CC(C)(C)COC(=O)O[C@H](C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1
InChIInChI=1S/C66H118N3O12S/c1-8-11-14-17-19-21-23-25-27-29-31-34-38-45-59(70)77-53-58(54-78-60(71)46-39-35-32-30-28-26-24-22-20-18-15-12-9-2)81-61(72)47-40-36-33-37-42-49-75-62(73)51-66(5,6)55-79-65(74)80-56(4)69(7)48-43-44-57(52-69)63-64(68-82-67-63)76-50-41-16-13-10-3/h44,56,58H,8-43,45-55H2,1-7H3/q+1/t56-,69?/m1/s1
InChIKeyDGDJIKBLMDPOLM-YGHIRNJKSA-N
XLogP17.49
TPSA175.74 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds54
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.75
LogP ≤ 517.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate with MolForge

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Related Compounds

tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate
CID 177224895
[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate
CID 172567652
[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide
CID 172567387
1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate
CID 177226212
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate
CID 172566800
[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-phenylethyl] hexadecanoate iodide
CID 172566984
[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-(oxan-4-yl)methyl] hexadecanoate iodide
CID 172566852
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl carbonochloridate
CID 177224764
butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol
CID 177224660
[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 20-oxoicosanoate;ethane;uranium(2+)
CID 177225403
[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate
CID 177226178
[3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate
CID 177225833

Frequently Asked Questions

What is the IUPAC name of [3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate?
The IUPAC name of [3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate (CID 177097937) is [3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate.
What is the SMILES notation for [3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate?
The canonical SMILES for [3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCOC(=O)CC(C)(C)COC(=O)O[C@H](C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.
What is the InChIKey of [3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate?
The InChIKey is DGDJIKBLMDPOLM-YGHIRNJKSA-N. The full InChI is InChI=1S/C66H118N3O12S/c1-8-11-14-17-19-21-23-25-27-29-31-34-38-45-59(70)77-53-58(54-78-60(71)46-39-35-32-30-28-26-24-22-20-18-15-12-9-2)81-61(72)47-40-36-33-37-42-49-75-62(73)51-66(5,6)55-79-65(74)80-56(4)69(7)48-43-44-57(52-69)63-64(68-82-67-63)76-50-41-16-13-10-3/h44,56,58H,8-43,45-55H2,1-7H3/q+1/t56-,69?/m1/s1.
What are the key properties of [3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate?
[3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate has a molecular weight of 1177.75 g/mol, XLogP of 17.49, 54 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexadecanoyloxy-2-[8-[4-[(1R)-1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethoxy]carbonyloxy-3,3-dimethylbutanoyl]oxyoctanoyloxy]propyl] hexadecanoate is sourced from PubChem (CID 177097937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).