[1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate

C83H113ClFN3O10S4Si — CID 160837220

IUPAC[1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate
SMILESCOCCOCCOCc1ccc(CCC(CC(SC(=S)c2ccccc2)c2ccc(CNCCC[Si](OC)(OC)OC)cc2)c2ccc(CNC3CC(C)(C)N(O)C(C)(C)C3)cc2)cc1.COCCOCCOCc1ccc(CCC(SC(=S)c2ccccc2)c2ccc(CCl)cc2)cc1.[2H]CF
InChIInChI=1S/C53H77N3O7S2Si.C29H33ClO3S2.CH3F/c1-52(2)36-49(37-53(3,4)56(52)57)55-39-43-20-24-45(25-21-43)48(28-19-41-15-17-44(18-16-41)40-63-33-32-62-31-30-58-5)35-50(65-51(64)47-13-10-9-11-14-47)46-26-22-42(23-27-46)38-54-29-12-34-66(59-6,60-7)61-8;1-31-17-18-32-19-20-33-22-25-9-7-23(8-10-25)13-16-28(26-14-11-24(21-30)12-15-26)35-29(34)27-5-3-2-4-6-27;1-2/h9-11,13-18,20-27,48-50,54-55,57H,12,19,28-40H2,1-8H3;2-12,14-15,28H,13,16-22H2,1H3;1H3/i;;1D
InChIKeyQNEOENDYRASFRF-PRQZKWGPSA-N
MW1524.64 g/mol
LogP18.65
Rot. Bonds44

About [1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate

[1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate (PubChem CID 160837220) has the molecular formula C83H113ClFN3O10S4Si and a molecular weight of 1524.64 g/mol. Its IUPAC name is [1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate.

Molecular Properties

Compound Name[1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate
PubChem CID160837220
Molecular FormulaC83H113ClFN3O10S4Si
Molecular Weight1524.64 g/mol
Exact Mass1522.68
IUPAC Name[1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate
SMILESCOCCOCCOCc1ccc(CCC(CC(SC(=S)c2ccccc2)c2ccc(CNCCC[Si](OC)(OC)OC)cc2)c2ccc(CNC3CC(C)(C)N(O)C(C)(C)C3)cc2)cc1.COCCOCCOCc1ccc(CCC(SC(=S)c2ccccc2)c2ccc(CCl)cc2)cc1.[2H]CF
InChIInChI=1S/C53H77N3O7S2Si.C29H33ClO3S2.CH3F/c1-52(2)36-49(37-53(3,4)56(52)57)55-39-43-20-24-45(25-21-43)48(28-19-41-15-17-44(18-16-41)40-63-33-32-62-31-30-58-5)35-50(65-51(64)47-13-10-9-11-14-47)46-26-22-42(23-27-46)38-54-29-12-34-66(59-6,60-7)61-8;1-31-17-18-32-19-20-33-22-25-9-7-23(8-10-25)13-16-28(26-14-11-24(21-30)12-15-26)35-29(34)27-5-3-2-4-6-27;1-2/h9-11,13-18,20-27,48-50,54-55,57H,12,19,28-40H2,1-8H3;2-12,14-15,28H,13,16-22H2,1H3;1H3/i;;1D
InChIKeyQNEOENDYRASFRF-PRQZKWGPSA-N
XLogP18.65
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds44
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.64
LogP ≤ 518.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate?
The IUPAC name of [1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate (CID 160837220) is [1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate.
What is the SMILES notation for [1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate?
The canonical SMILES for [1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate is COCCOCCOCc1ccc(CCC(CC(SC(=S)c2ccccc2)c2ccc(CNCCC[Si](OC)(OC)OC)cc2)c2ccc(CNC3CC(C)(C)N(O)C(C)(C)C3)cc2)cc1.COCCOCCOCc1ccc(CCC(SC(=S)c2ccccc2)c2ccc(CCl)cc2)cc1.[2H]CF.
What is the InChIKey of [1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate?
The InChIKey is QNEOENDYRASFRF-PRQZKWGPSA-N. The full InChI is InChI=1S/C53H77N3O7S2Si.C29H33ClO3S2.CH3F/c1-52(2)36-49(37-53(3,4)56(52)57)55-39-43-20-24-45(25-21-43)48(28-19-41-15-17-44(18-16-41)40-63-33-32-62-31-30-58-5)35-50(65-51(64)47-13-10-9-11-14-47)46-26-22-42(23-27-46)38-54-29-12-34-66(59-6,60-7)61-8;1-31-17-18-32-19-20-33-22-25-9-7-23(8-10-25)13-16-28(26-14-11-24(21-30)12-15-26)35-29(34)27-5-3-2-4-6-27;1-2/h9-11,13-18,20-27,48-50,54-55,57H,12,19,28-40H2,1-8H3;2-12,14-15,28H,13,16-22H2,1H3;1H3/i;;1D.
What are the key properties of [1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate?
[1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate has a molecular weight of 1524.64 g/mol, XLogP of 18.65, 44 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(chloromethyl)phenyl]-3-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]propyl] benzenecarbodithioate;deuterio(fluoro)methane;[3-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]phenyl]-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]-1-[4-[(3-trimethoxysilylpropylamino)methyl]phenyl]pentyl] benzenecarbodithioate is sourced from PubChem (CID 160837220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).