octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate

C43H62N2O6S — CID 59971621

IUPACoctyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
SMILESCCCCCCCCOOC/C(=C/C=C\N1CCN(/C=C/C=C(\C(=O)OCCCCCCCC)S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1
InChIInChI=1S/C43H62N2O6S/c1-3-5-7-9-11-19-35-49-43(46)42(52(47,48)41-26-17-14-18-27-41)28-22-30-45-33-31-44(32-34-45)29-21-25-40(37-39-23-15-13-16-24-39)38-51-50-36-20-12-10-8-6-4-2/h13-18,21-30H,3-12,19-20,31-38H2,1-2H3/b29-21-,30-22+,40-25+,42-28+
InChIKeyXWTHPNIWTFXOJG-ZZYRJSHXSA-N
MW735.04 g/mol
LogP9.37
Rot. Bonds26

About octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate

octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate (PubChem CID 59971621) has the molecular formula C43H62N2O6S and a molecular weight of 735.04 g/mol. Its IUPAC name is octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate.

Molecular Properties

Compound Nameoctyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
PubChem CID59971621
Molecular FormulaC43H62N2O6S
Molecular Weight735.04 g/mol
Exact Mass734.43
IUPAC Nameoctyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
SMILESCCCCCCCCOOC/C(=C/C=C\N1CCN(/C=C/C=C(\C(=O)OCCCCCCCC)S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1
InChIInChI=1S/C43H62N2O6S/c1-3-5-7-9-11-19-35-49-43(46)42(52(47,48)41-26-17-14-18-27-41)28-22-30-45-33-31-44(32-34-45)29-21-25-40(37-39-23-15-13-16-24-39)38-51-50-36-20-12-10-8-6-4-2/h13-18,21-30H,3-12,19-20,31-38H2,1-2H3/b29-21-,30-22+,40-25+,42-28+
InChIKeyXWTHPNIWTFXOJG-ZZYRJSHXSA-N
XLogP9.37
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.04
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate with MolForge

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Related Compounds

heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
CID 76653749
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
octyl 2-(benzenesulfonyl)prop-2-enoate
CID 89351814
octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
CID 159229810
octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate
CID 139470248
pentyl 2-oxo-3-phenylpropanoate
CID 22404239
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
[(2Z,4E)-2-(benzenesulfonyl)-5-[benzyl-[6-[benzyl-[(1E,3Z)-5-octoxy-5-oxo-4-phenylsulfanylpenta-1,3-dienyl]amino]hexyl]amino]penta-2,4-dienoyl]oxythallium
CID 143968141
octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
CID 54397990
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate
CID 88945362
octyl 2-phenylacetate;oxophosphanium
CID 160645862

Frequently Asked Questions

What is the IUPAC name of octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate?
The IUPAC name of octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate (CID 59971621) is octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate.
What is the SMILES notation for octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate?
The canonical SMILES for octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate is CCCCCCCCOOC/C(=C/C=C\N1CCN(/C=C/C=C(\C(=O)OCCCCCCCC)S(=O)(=O)c2ccccc2)CC1)Cc1ccccc1.
What is the InChIKey of octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate?
The InChIKey is XWTHPNIWTFXOJG-ZZYRJSHXSA-N. The full InChI is InChI=1S/C43H62N2O6S/c1-3-5-7-9-11-19-35-49-43(46)42(52(47,48)41-26-17-14-18-27-41)28-22-30-45-33-31-44(32-34-45)29-21-25-40(37-39-23-15-13-16-24-39)38-51-50-36-20-12-10-8-6-4-2/h13-18,21-30H,3-12,19-20,31-38H2,1-2H3/b29-21-,30-22+,40-25+,42-28+.
What are the key properties of octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate?
octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate has a molecular weight of 735.04 g/mol, XLogP of 9.37, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate is sourced from PubChem (CID 59971621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).