hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum

C102H204MoN6S12-6 — CID 18173000

IUPAChexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].[Mo]
InChIInChI=1S/6C17H35NS2.Mo/c6*1-5-9-11-15(7-3)13-18(17(19)20)14-16(8-4)12-10-6-2;/h6*15-16H,5-14H2,1-4H3,(H,19,20);/p-6
InChIKeyGLEUTDUVLJOAKZ-UHFFFAOYSA-H
MW1995.54 g/mol
LogP33.32
Rot. Bonds72

About hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum

hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum (PubChem CID 18173000) has the molecular formula C102H204MoN6S12-6 and a molecular weight of 1995.54 g/mol. Its IUPAC name is hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum.

Molecular Properties

Compound Namehexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum
PubChem CID18173000
Molecular FormulaC102H204MoN6S12-6
Molecular Weight1995.54 g/mol
Exact Mass1995.19
IUPAC Namehexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].[Mo]
InChIInChI=1S/6C17H35NS2.Mo/c6*1-5-9-11-15(7-3)13-18(17(19)20)14-16(8-4)12-10-6-2;/h6*15-16H,5-14H2,1-4H3,(H,19,20);/p-6
InChIKeyGLEUTDUVLJOAKZ-UHFFFAOYSA-H
XLogP33.32
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds72
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001995.54
LogP ≤ 533.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum(4+)
CID 14251989
bis(2-ethylhexyl)carbamothioic S-acid
CID 25087104
1,1,2,2-tetrakis(2-ethylhexyl)hydrazine
CID 123650144
N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide
CID 20752277
N-(2-ethylhexyl)carbamodithioate;molybdenum
CID 174269614
2-[2-[bis(2-ethylhexyl)amino]-2-sulfanylideneethoxy]acetamide
CID 175930212
2-chloro-N,N-bis[(2R)-2-ethylhexyl]acetamide
CID 129361637
2-ethyl-N,N-bis(2-ethylhexyl)hexan-1-amine;hydrochloride
CID 23468552
2,2-diethyl-N,N,N',N'-tetrakis(2-ethylhexyl)propanediamide
CID 20752249
[bis(2-ethylhexyl)amino]oxymethanedithioic acid
CID 87721490
N,N-bis[(2R)-2-ethylhexyl]-2-[2-[[(2S)-2-ethylhexyl]-[(2R)-2-ethylhexyl]amino]-2-oxoethoxy]acetamide
CID 125400279
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193

Frequently Asked Questions

What is the IUPAC name of hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum?
The IUPAC name of hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum (CID 18173000) is hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum.
What is the SMILES notation for hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum?
The canonical SMILES for hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum is CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].CCCCC(CC)CN(CC(CC)CCCC)C(=S)[S-].[Mo].
What is the InChIKey of hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum?
The InChIKey is GLEUTDUVLJOAKZ-UHFFFAOYSA-H. The full InChI is InChI=1S/6C17H35NS2.Mo/c6*1-5-9-11-15(7-3)13-18(17(19)20)14-16(8-4)12-10-6-2;/h6*15-16H,5-14H2,1-4H3,(H,19,20);/p-6.
What are the key properties of hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum?
hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum has a molecular weight of 1995.54 g/mol, XLogP of 33.32, 72 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(N,N-bis(2-ethylhexyl)carbamodithioate);molybdenum is sourced from PubChem (CID 18173000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).