zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate

C23H46N2S4Zn — CID 523463

IUPACzinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate
SMILESCCCCCN(CCCCC)C(=S)[S-].CCCCCN(CCCCC)CC(=S)[S-].[Zn+2]
InChIInChI=1S/C12H25NS2.C11H23NS2.Zn/c1-3-5-7-9-13(11-12(14)15)10-8-6-4-2;1-3-5-7-9-12(11(13)14)10-8-6-4-2;/h3-11H2,1-2H3,(H,14,15);3-10H2,1-2H3,(H,13,14);/q;;+2/p-2
InChIKeyATDAFKHZUZYDHX-UHFFFAOYSA-L
MW544.29 g/mol
LogP7.04
Rot. Bonds18

About zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate

zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate (PubChem CID 523463) has the molecular formula C23H46N2S4Zn and a molecular weight of 544.29 g/mol. Its IUPAC name is zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate.

Molecular Properties

Compound Namezinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate
PubChem CID523463
Molecular FormulaC23H46N2S4Zn
Molecular Weight544.29 g/mol
Exact Mass542.18
IUPAC Namezinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate
SMILESCCCCCN(CCCCC)C(=S)[S-].CCCCCN(CCCCC)CC(=S)[S-].[Zn+2]
InChIInChI=1S/C12H25NS2.C11H23NS2.Zn/c1-3-5-7-9-13(11-12(14)15)10-8-6-4-2;1-3-5-7-9-12(11(13)14)10-8-6-4-2;/h3-11H2,1-2H3,(H,14,15);3-10H2,1-2H3,(H,13,14);/q;;+2/p-2
InChIKeyATDAFKHZUZYDHX-UHFFFAOYSA-L
XLogP7.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.29
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047
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
sodium N,N-dihexylcarbamodithioate
CID 23671974
hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
CID 19708628
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide
CID 22989162
N,N-dibutylcarbamodithioate;ethane;nickel(2+)
CID 162055102

Frequently Asked Questions

What is the IUPAC name of zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate?
The IUPAC name of zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate (CID 523463) is zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate.
What is the SMILES notation for zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate?
The canonical SMILES for zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate is CCCCCN(CCCCC)C(=S)[S-].CCCCCN(CCCCC)CC(=S)[S-].[Zn+2].
What is the InChIKey of zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate?
The InChIKey is ATDAFKHZUZYDHX-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H25NS2.C11H23NS2.Zn/c1-3-5-7-9-13(11-12(14)15)10-8-6-4-2;1-3-5-7-9-12(11(13)14)10-8-6-4-2;/h3-11H2,1-2H3,(H,14,15);3-10H2,1-2H3,(H,13,14);/q;;+2/p-2.
What are the key properties of zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate?
zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate has a molecular weight of 544.29 g/mol, XLogP of 7.04, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-(dipentylamino)ethanedithioate;N,N-dipentylcarbamodithioate is sourced from PubChem (CID 523463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).