zinc bis(N,N-bis(7-methyloctyl)carbamodithioate)

C38H76N2S4Zn — CID 22117744

IUPACzinc bis(N,N-bis(7-methyloctyl)carbamodithioate)
SMILESCC(C)CCCCCCN(CCCCCCC(C)C)C(=S)[S-].CC(C)CCCCCCN(CCCCCCC(C)C)C(=S)[S-].[Zn+2]
InChIInChI=1S/2C19H39NS2.Zn/c2*1-17(2)13-9-5-7-11-15-20(19(21)22)16-12-8-6-10-14-18(3)4;/h2*17-18H,5-16H2,1-4H3,(H,21,22);/q;;+2/p-2
InChIKeyDRKOTOCDZAUOFY-UHFFFAOYSA-L
MW754.70 g/mol
LogP12.66
Rot. Bonds28

About zinc bis(N,N-bis(7-methyloctyl)carbamodithioate)

zinc bis(N,N-bis(7-methyloctyl)carbamodithioate) (PubChem CID 22117744) has the molecular formula C38H76N2S4Zn and a molecular weight of 754.70 g/mol. Its IUPAC name is zinc bis(N,N-bis(7-methyloctyl)carbamodithioate).

Molecular Properties

Compound Namezinc bis(N,N-bis(7-methyloctyl)carbamodithioate)
PubChem CID22117744
Molecular FormulaC38H76N2S4Zn
Molecular Weight754.70 g/mol
Exact Mass752.42
IUPAC Namezinc bis(N,N-bis(7-methyloctyl)carbamodithioate)
SMILESCC(C)CCCCCCN(CCCCCCC(C)C)C(=S)[S-].CC(C)CCCCCCN(CCCCCCC(C)C)C(=S)[S-].[Zn+2]
InChIInChI=1S/2C19H39NS2.Zn/c2*1-17(2)13-9-5-7-11-15-20(19(21)22)16-12-8-6-10-14-18(3)4;/h2*17-18H,5-16H2,1-4H3,(H,21,22);/q;;+2/p-2
InChIKeyDRKOTOCDZAUOFY-UHFFFAOYSA-L
XLogP12.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.70
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 22164562
CID 22164562
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
bis(N,N-bis(2-methylpropyl)carbamodithioate);cobalt(2+)
CID 14251991
zinc bis(N-(6-methylheptyl)carbamodithioate)
CID 141144975
hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
CID 19708628
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
1,1-bis(11-methyldodecyl)guanidine
CID 19826644
tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide
CID 22989162
N,N,20-trimethylhenicosan-1-amine;hydrochloride
CID 173055097

Frequently Asked Questions

What is the IUPAC name of zinc bis(N,N-bis(7-methyloctyl)carbamodithioate)?
The IUPAC name of zinc bis(N,N-bis(7-methyloctyl)carbamodithioate) (CID 22117744) is zinc bis(N,N-bis(7-methyloctyl)carbamodithioate).
What is the SMILES notation for zinc bis(N,N-bis(7-methyloctyl)carbamodithioate)?
The canonical SMILES for zinc bis(N,N-bis(7-methyloctyl)carbamodithioate) is CC(C)CCCCCCN(CCCCCCC(C)C)C(=S)[S-].CC(C)CCCCCCN(CCCCCCC(C)C)C(=S)[S-].[Zn+2].
What is the InChIKey of zinc bis(N,N-bis(7-methyloctyl)carbamodithioate)?
The InChIKey is DRKOTOCDZAUOFY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H39NS2.Zn/c2*1-17(2)13-9-5-7-11-15-20(19(21)22)16-12-8-6-10-14-18(3)4;/h2*17-18H,5-16H2,1-4H3,(H,21,22);/q;;+2/p-2.
What are the key properties of zinc bis(N,N-bis(7-methyloctyl)carbamodithioate)?
zinc bis(N,N-bis(7-methyloctyl)carbamodithioate) has a molecular weight of 754.70 g/mol, XLogP of 12.66, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(N,N-bis(7-methyloctyl)carbamodithioate) is sourced from PubChem (CID 22117744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).