tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride

C20H42Cl2Mo2N4O3S8-4 — CID 10975026

IUPACtetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride
SMILESCCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].Cl.Cl.O=[Mo]O[Mo]=O
InChIInChI=1S/4C5H11NS2.2ClH.2Mo.3O/c4*1-3-6(4-2)5(7)8;;;;;;;/h4*3-4H2,1-2H3,(H,7,8);2*1H;;;;;/p-4
InChIKeyBZVPYXLTQZEBPT-UHFFFAOYSA-J
MW905.90 g/mol
LogP5.17
Rot. Bonds10

About tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride

tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride (PubChem CID 10975026) has the molecular formula C20H42Cl2Mo2N4O3S8-4 and a molecular weight of 905.90 g/mol. Its IUPAC name is tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride.

Molecular Properties

Compound Nametetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride
PubChem CID10975026
Molecular FormulaC20H42Cl2Mo2N4O3S8-4
Molecular Weight905.90 g/mol
Exact Mass907.85
IUPAC Nametetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride
SMILESCCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].Cl.Cl.O=[Mo]O[Mo]=O
InChIInChI=1S/4C5H11NS2.2ClH.2Mo.3O/c4*1-3-6(4-2)5(7)8;;;;;;;/h4*3-4H2,1-2H3,(H,7,8);2*1H;;;;;/p-4
InChIKeyBZVPYXLTQZEBPT-UHFFFAOYSA-J
XLogP5.17
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.90
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride?
The IUPAC name of tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride (CID 10975026) is tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride.
What is the SMILES notation for tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride?
The canonical SMILES for tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride is CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].Cl.Cl.O=[Mo]O[Mo]=O.
What is the InChIKey of tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride?
The InChIKey is BZVPYXLTQZEBPT-UHFFFAOYSA-J. The full InChI is InChI=1S/4C5H11NS2.2ClH.2Mo.3O/c4*1-3-6(4-2)5(7)8;;;;;;;/h4*3-4H2,1-2H3,(H,7,8);2*1H;;;;;/p-4.
What are the key properties of tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride?
tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride has a molecular weight of 905.90 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride is sourced from PubChem (CID 10975026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).