[4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate

C72H119N3O7S — CID 176996147

IUPAC[4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CC(=O)NCCC2CCN(CCC)CC2)cc1.CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CC(=O)OCCC2CCN(CCSC)CC2)cc1
InChIInChI=1S/C36H60N2O3.C36H59NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(40)41-34-22-20-33(21-23-34)31-35(39)37-27-24-32-25-29-38(28-4-2)30-26-32;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)41-34-21-19-33(20-22-34)31-36(39)40-29-25-32-23-26-37(27-24-32)28-30-42-2/h11-12,20-23,32H,3-10,13-19,24-31H2,1-2H3,(H,37,39);10-11,19-22,32H,3-9,12-18,23-31H2,1-2H3/b12-11-;11-10-
InChIKeyWWNPSXNJPMKWNL-XFUJHDCNSA-N
MW1170.82 g/mol
LogP17.98
Rot. Bonds47

About [4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate

[4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate (PubChem CID 176996147) has the molecular formula C72H119N3O7S and a molecular weight of 1170.82 g/mol. Its IUPAC name is [4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate
PubChem CID176996147
Molecular FormulaC72H119N3O7S
Molecular Weight1170.82 g/mol
Exact Mass1169.88
IUPAC Name[4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CC(=O)NCCC2CCN(CCC)CC2)cc1.CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CC(=O)OCCC2CCN(CCSC)CC2)cc1
InChIInChI=1S/C36H60N2O3.C36H59NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(40)41-34-22-20-33(21-23-34)31-35(39)37-27-24-32-25-29-38(28-4-2)30-26-32;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)41-34-21-19-33(20-22-34)31-36(39)40-29-25-32-23-26-37(27-24-32)28-30-42-2/h11-12,20-23,32H,3-10,13-19,24-31H2,1-2H3,(H,37,39);10-11,19-22,32H,3-9,12-18,23-31H2,1-2H3/b12-11-;11-10-
InChIKeyWWNPSXNJPMKWNL-XFUJHDCNSA-N
XLogP17.98
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.82
LogP ≤ 517.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate
CID 171338168
9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate
CID 168753750
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 168955470
2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid
CID 174987369
2-(4-aminophenyl)-N-[2-(1-ethylpiperidin-4-yl)ethyl]acetamide
CID 119885020
N-(2-cyclopropylethyl)icosa-5,8,11,14-tetraenamide
CID 2013
3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154
[4-(4-propylheptyl)phenyl] octadec-9-enoate
CID 169268668
2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide
CID 10369846
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate
CID 76740441

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate?
The IUPAC name of [4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate (CID 176996147) is [4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate?
The canonical SMILES for [4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CC(=O)NCCC2CCN(CCC)CC2)cc1.CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CC(=O)OCCC2CCN(CCSC)CC2)cc1.
What is the InChIKey of [4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate?
The InChIKey is WWNPSXNJPMKWNL-XFUJHDCNSA-N. The full InChI is InChI=1S/C36H60N2O3.C36H59NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(40)41-34-22-20-33(21-23-34)31-35(39)37-27-24-32-25-29-38(28-4-2)30-26-32;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)41-34-21-19-33(20-22-34)31-36(39)40-29-25-32-23-26-37(27-24-32)28-30-42-2/h11-12,20-23,32H,3-10,13-19,24-31H2,1-2H3,(H,37,39);10-11,19-22,32H,3-9,12-18,23-31H2,1-2H3/b12-11-;11-10-.
What are the key properties of [4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate?
[4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate has a molecular weight of 1170.82 g/mol, XLogP of 17.98, 47 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 176996147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).