2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid

C57H104N2O4S2 — CID 173429470

IUPAC2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1C(C)(C)CC(SC(C)(SC2CC(C)(C)N(C(=O)CCCCCCCC=CCCCCCCCC)C(C)(C)C2)C(=O)O)CC1(C)C
InChIInChI=1S/C57H104N2O4S2/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-50(60)58-53(3,4)44-48(45-54(58,5)6)64-57(11,52(62)63)65-49-46-55(7,8)59(56(9,10)47-49)51(61)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2/h26-29,48-49H,12-25,30-47H2,1-11H3,(H,62,63)
InChIKeyXZWQLEPTUGNUGC-UHFFFAOYSA-N
MW945.60 g/mol
LogP17.42
Rot. Bonds35

About 2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid

2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid (PubChem CID 173429470) has the molecular formula C57H104N2O4S2 and a molecular weight of 945.60 g/mol. Its IUPAC name is 2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid
PubChem CID173429470
Molecular FormulaC57H104N2O4S2
Molecular Weight945.60 g/mol
Exact Mass944.74
IUPAC Name2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1C(C)(C)CC(SC(C)(SC2CC(C)(C)N(C(=O)CCCCCCCC=CCCCCCCCC)C(C)(C)C2)C(=O)O)CC1(C)C
InChIInChI=1S/C57H104N2O4S2/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-50(60)58-53(3,4)44-48(45-54(58,5)6)64-57(11,52(62)63)65-49-46-55(7,8)59(56(9,10)47-49)51(61)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2/h26-29,48-49H,12-25,30-47H2,1-11H3,(H,62,63)
InChIKeyXZWQLEPTUGNUGC-UHFFFAOYSA-N
XLogP17.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.60
LogP ≤ 517.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-methoxy-2,2,6,6-tetramethylpiperidin-1-yl)octadec-9-en-1-one
CID 70531501
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
(Z)-octadec-9-enoic acid;oxoiron
CID 87403080
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993
icos-14-enoic acid
CID 53394634
(E)-dotriacont-23-en-2-one
CID 5365248
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid (CID 173429470) is 2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid is CCCCCCCCC=CCCCCCCCC(=O)N1C(C)(C)CC(SC(C)(SC2CC(C)(C)N(C(=O)CCCCCCCC=CCCCCCCCC)C(C)(C)C2)C(=O)O)CC1(C)C.
What is the InChIKey of 2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is XZWQLEPTUGNUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H104N2O4S2/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-50(60)58-53(3,4)44-48(45-54(58,5)6)64-57(11,52(62)63)65-49-46-55(7,8)59(56(9,10)47-49)51(61)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-2/h26-29,48-49H,12-25,30-47H2,1-11H3,(H,62,63).
What are the key properties of 2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid?
2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 945.60 g/mol, XLogP of 17.42, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(2,2,6,6-tetramethyl-1-octadec-9-enoylpiperidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 173429470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).