tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+)

C148H296MoN4S12 — CID 158079420

IUPACtetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+)
SMILESCCCCCCCCCCCCCCCCCC[N+]([S-])(CCCCCCCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCCCCCC[N+]([S-])(CCCCCCCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCCCCCC[N+]([S-])(CCCCCCCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCCCCCC[N+]([S-])(CCCCCCCCCCCCCCCCCC)C(=S)[S-].[Mo+4]
InChIInChI=1S/4C37H75NS3.Mo/c4*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41,37(39)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h4*3-36H2,1-2H3,(H,39,40);/q;;;;+4/p-4
InChIKeyFMTQSKFAGPTQBK-UHFFFAOYSA-J
MW2612.77 g/mol
LogP54.48
Rot. Bonds136

About tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+)

tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+) (PubChem CID 158079420) has the molecular formula C148H296MoN4S12 and a molecular weight of 2612.77 g/mol. Its IUPAC name is tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+).

Molecular Properties

Compound Nametetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+)
PubChem CID158079420
Molecular FormulaC148H296MoN4S12
Molecular Weight2612.77 g/mol
Exact Mass2611.90
IUPAC Nametetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+)
SMILESCCCCCCCCCCCCCCCCCC[N+]([S-])(CCCCCCCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCCCCCC[N+]([S-])(CCCCCCCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCCCCCC[N+]([S-])(CCCCCCCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCCCCCC[N+]([S-])(CCCCCCCCCCCCCCCCCC)C(=S)[S-].[Mo+4]
InChIInChI=1S/4C37H75NS3.Mo/c4*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41,37(39)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h4*3-36H2,1-2H3,(H,39,40);/q;;;;+4/p-4
InChIKeyFMTQSKFAGPTQBK-UHFFFAOYSA-J
XLogP54.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds136
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002612.77
LogP ≤ 554.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

dithiocarboxy-diheptyl-sulfidoazanium
CID 140539624
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
octadecyl-tri(undecyl)azanium
CID 87811974
decyl-tri(undecyl)azanium
CID 87810629
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
pentyl-tri(tridecyl)azanium
CID 87897500
octyl-tri(pentadecyl)azanium
CID 87809127
trihexyl(nonyl)azanium
CID 87777679
hexadecyl(trihexyl)azanium
CID 19021069
heptyl-tri(undecyl)azanium
CID 87808112
tridodecyl(pentadecyl)azanium
CID 87808406

Frequently Asked Questions

What is the IUPAC name of tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+)?
The IUPAC name of tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+) (CID 158079420) is tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+).
What is the SMILES notation for tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+)?
The canonical SMILES for tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+) is CCCCCCCCCCCCCCCCCC[N+]([S-])(CCCCCCCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCCCCCC[N+]([S-])(CCCCCCCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCCCCCC[N+]([S-])(CCCCCCCCCCCCCCCCCC)C(=S)[S-].CCCCCCCCCCCCCCCCCC[N+]([S-])(CCCCCCCCCCCCCCCCCC)C(=S)[S-].[Mo+4].
What is the InChIKey of tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+)?
The InChIKey is FMTQSKFAGPTQBK-UHFFFAOYSA-J. The full InChI is InChI=1S/4C37H75NS3.Mo/c4*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41,37(39)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h4*3-36H2,1-2H3,(H,39,40);/q;;;;+4/p-4.
What are the key properties of tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+)?
tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+) has a molecular weight of 2612.77 g/mol, XLogP of 54.48, 136 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis([dioctadecyl(sulfido)azaniumyl]methanedithioate);molybdenum(4+) is sourced from PubChem (CID 158079420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).