tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid

C84H164MoO10S10 — CID 173144877

IUPACtetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid
SMILESCCCCCCCCCCCCCCCCOOC(=S)[S-].CCCCCCCCCCCCCCCCOOC(=S)[S-].CCCCCCCCCCCCCCCCOOC(=S)[S-].CCCCCCCCCCCCCCCCOOC(=S)[S-].CCCCCCCCCCCCCCCOOC(=S)S.[Mo+4]
InChIInChI=1S/4C17H34O2S2.C16H32O2S2.Mo/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-19-17(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18-16(19)20;/h4*2-16H2,1H3,(H,20,21);2-15H2,1H3,(H,19,20);/q;;;;;+4/p-4
InChIKeyDIBCHWBOWWJFBN-UHFFFAOYSA-J
MW1750.84 g/mol
LogP31.23
Rot. Bonds79

About tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid

tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid (PubChem CID 173144877) has the molecular formula C84H164MoO10S10 and a molecular weight of 1750.84 g/mol. Its IUPAC name is tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid.

Molecular Properties

Compound Nametetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid
PubChem CID173144877
Molecular FormulaC84H164MoO10S10
Molecular Weight1750.84 g/mol
Exact Mass1750.86
IUPAC Nametetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid
SMILESCCCCCCCCCCCCCCCCOOC(=S)[S-].CCCCCCCCCCCCCCCCOOC(=S)[S-].CCCCCCCCCCCCCCCCOOC(=S)[S-].CCCCCCCCCCCCCCCCOOC(=S)[S-].CCCCCCCCCCCCCCCOOC(=S)S.[Mo+4]
InChIInChI=1S/4C17H34O2S2.C16H32O2S2.Mo/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-19-17(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18-16(19)20;/h4*2-16H2,1H3,(H,20,21);2-15H2,1H3,(H,19,20);/q;;;;;+4/p-4
InChIKeyDIBCHWBOWWJFBN-UHFFFAOYSA-J
XLogP31.23
TPSA92.30 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds79
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001750.84
LogP ≤ 531.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

CID 87972145
CID 87972145
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
sodium;dodecoxymethanedithioic acid;hydride
CID 173370356
potassium 2-hexoxyethoxymethanedithioate
CID 141427430
sodium pentoxymethanedithioate
CID 23679263
nickel(2+);bis(pentoxymethanedithioate)
CID 14619578
1-octylperoxynonane
CID 151564626
carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
hexyl propaneperoxoate
CID 21270826
2-nonylperoxy-2-oxoacetic acid
CID 175494267
heptadecyl carbamoperoxoate
CID 90932133
octadecoxy carbonochloridate
CID 155797318

Frequently Asked Questions

What is the IUPAC name of tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid?
The IUPAC name of tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid (CID 173144877) is tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid.
What is the SMILES notation for tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid?
The canonical SMILES for tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid is CCCCCCCCCCCCCCCCOOC(=S)[S-].CCCCCCCCCCCCCCCCOOC(=S)[S-].CCCCCCCCCCCCCCCCOOC(=S)[S-].CCCCCCCCCCCCCCCCOOC(=S)[S-].CCCCCCCCCCCCCCCOOC(=S)S.[Mo+4].
What is the InChIKey of tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid?
The InChIKey is DIBCHWBOWWJFBN-UHFFFAOYSA-J. The full InChI is InChI=1S/4C17H34O2S2.C16H32O2S2.Mo/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-19-17(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18-16(19)20;/h4*2-16H2,1H3,(H,20,21);2-15H2,1H3,(H,19,20);/q;;;;;+4/p-4.
What are the key properties of tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid?
tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid has a molecular weight of 1750.84 g/mol, XLogP of 31.23, 79 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(hexadecylperoxymethanedithioate);molybdenum(4+);pentadecylperoxymethanedithioic acid is sourced from PubChem (CID 173144877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).