[(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

C50H59N2O6S2Tl — CID 143968141

IUPAC[(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
SMILESCCCCCCCCOC(=O)/C(=C/C=C/N(CCCCCCN(/C=C/C=C(/C(=O)O[Tl])S(=O)(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C50H60N2O6S2.Tl/c1-2-3-4-5-8-23-40-58-50(55)47(59-45-30-17-11-18-31-45)34-24-38-51(41-43-26-13-9-14-27-43)36-21-6-7-22-37-52(42-44-28-15-10-16-29-44)39-25-35-48(49(53)54)60(56,57)46-32-19-12-20-33-46;/h9-20,24-35,38-39H,2-8,21-23,36-37,40-42H2,1H3,(H,53,54);/q;+1/p-1/b38-24+,39-25+,47-34-,48-35-;
InChIKeySPPAPBXEXAPCAI-NVVAXMRVSA-M
MW1052.55 g/mol
LogP11.14
Rot. Bonds28

About [(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

[(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 (PubChem CID 143968141) has the molecular formula C50H59N2O6S2Tl and a molecular weight of 1052.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID143968141
Molecular FormulaC50H59N2O6S2Tl
Molecular Weight1052.55 g/mol
Exact Mass1052.36
IUPAC Name[(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
SMILESCCCCCCCCOC(=O)/C(=C/C=C/N(CCCCCCN(/C=C/C=C(/C(=O)O[Tl])S(=O)(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C50H60N2O6S2.Tl/c1-2-3-4-5-8-23-40-58-50(55)47(59-45-30-17-11-18-31-45)34-24-38-51(41-43-26-13-9-14-27-43)36-21-6-7-22-37-52(42-44-28-15-10-16-29-44)39-25-35-48(49(53)54)60(56,57)46-32-19-12-20-33-46;/h9-20,24-35,38-39H,2-8,21-23,36-37,40-42H2,1H3,(H,53,54);/q;+1/p-1/b38-24+,39-25+,47-34-,48-35-;
InChIKeySPPAPBXEXAPCAI-NVVAXMRVSA-M
XLogP11.14
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.55
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
CID 159229810
heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
CID 76653749
ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58911992
octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
CID 54397990
octyl 2-(benzenesulfonyl)prop-2-enoate
CID 89351814
ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 54395439
[2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate)
CID 165022163
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58175116
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
octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate
CID 139470248
N-benzyl-N-hexylmethanethioamide
CID 54136238

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCOC(=O)/C(=C/C=C/N(CCCCCCN(/C=C/C=C(/C(=O)O[Tl])S(=O)(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is SPPAPBXEXAPCAI-NVVAXMRVSA-M. The full InChI is InChI=1S/C50H60N2O6S2.Tl/c1-2-3-4-5-8-23-40-58-50(55)47(59-45-30-17-11-18-31-45)34-24-38-51(41-43-26-13-9-14-27-43)36-21-6-7-22-37-52(42-44-28-15-10-16-29-44)39-25-35-48(49(53)54)60(56,57)46-32-19-12-20-33-46;/h9-20,24-35,38-39H,2-8,21-23,36-37,40-42H2,1H3,(H,53,54);/q;+1/p-1/b38-24+,39-25+,47-34-,48-35-;.
What are the key properties of [(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?
[(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 has a molecular weight of 1052.55 g/mol, XLogP of 11.14, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 143968141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).