zinc bis(N,N-bis(2-octylphenyl)carbamodithioate)

C58H84N2S4Zn — CID 141237209

IUPACzinc bis(N,N-bis(2-octylphenyl)carbamodithioate)
SMILESCCCCCCCCc1ccccc1N(C(=S)[S-])c1ccccc1CCCCCCCC.CCCCCCCCc1ccccc1N(C(=S)[S-])c1ccccc1CCCCCCCC.[Zn+2]
InChIInChI=1S/2C29H43NS2.Zn/c2*1-3-5-7-9-11-13-19-25-21-15-17-23-27(25)30(29(31)32)28-24-18-16-22-26(28)20-14-12-10-8-6-4-2;/h2*15-18,21-24H,3-14,19-20H2,1-2H3,(H,31,32);/q;;+2/p-2
InChIKeyNHUHNNBPLFSNEH-UHFFFAOYSA-L
MW1002.98 g/mol
LogP18.92
Rot. Bonds32

About zinc bis(N,N-bis(2-octylphenyl)carbamodithioate)

zinc bis(N,N-bis(2-octylphenyl)carbamodithioate) (PubChem CID 141237209) has the molecular formula C58H84N2S4Zn and a molecular weight of 1002.98 g/mol. Its IUPAC name is zinc bis(N,N-bis(2-octylphenyl)carbamodithioate).

Molecular Properties

Compound Namezinc bis(N,N-bis(2-octylphenyl)carbamodithioate)
PubChem CID141237209
Molecular FormulaC58H84N2S4Zn
Molecular Weight1002.98 g/mol
Exact Mass1000.48
IUPAC Namezinc bis(N,N-bis(2-octylphenyl)carbamodithioate)
SMILESCCCCCCCCc1ccccc1N(C(=S)[S-])c1ccccc1CCCCCCCC.CCCCCCCCc1ccccc1N(C(=S)[S-])c1ccccc1CCCCCCCC.[Zn+2]
InChIInChI=1S/2C29H43NS2.Zn/c2*1-3-5-7-9-11-13-19-25-21-15-17-23-27(25)30(29(31)32)28-24-18-16-22-26(28)20-14-12-10-8-6-4-2;/h2*15-18,21-24H,3-14,19-20H2,1-2H3,(H,31,32);/q;;+2/p-2
InChIKeyNHUHNNBPLFSNEH-UHFFFAOYSA-L
XLogP18.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.98
LogP ≤ 518.92
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

tetrakis(N,N-bis(2-tetradecylphenyl)carbamodithioate);molybdenum(4+)
CID 141237212
bis(2-hexadecylphenyl)carbamodithioic acid
CID 141090345
2-heptyl-N,N-dimethylaniline
CID 69464807
N,N-dimethyl-2-nonadecylaniline;hydrochloride
CID 175204059
2-heptadecyl-N,N-dimethylaniline;hydrochloride
CID 175215390
2-dodecyl-N,N-dimethylaniline;hydrobromide
CID 175216326
N,N-dimethyl-2-octadecylaniline;hydrobromide
CID 175213757
hydroxy N,N-bis(2-butylphenyl)carbamodithioate
CID 18000653
(2-heptylphenyl)-phenylcarbamic acid
CID 151491394
N,N-diethyl-2-tetradecylaniline
CID 174968548
N,N-diethyl-2-heptadecylaniline
CID 175210337
N,N-diethyl-2-pentadecylaniline;hydrochloride
CID 174968496

Frequently Asked Questions

What is the IUPAC name of zinc bis(N,N-bis(2-octylphenyl)carbamodithioate)?
The IUPAC name of zinc bis(N,N-bis(2-octylphenyl)carbamodithioate) (CID 141237209) is zinc bis(N,N-bis(2-octylphenyl)carbamodithioate).
What is the SMILES notation for zinc bis(N,N-bis(2-octylphenyl)carbamodithioate)?
The canonical SMILES for zinc bis(N,N-bis(2-octylphenyl)carbamodithioate) is CCCCCCCCc1ccccc1N(C(=S)[S-])c1ccccc1CCCCCCCC.CCCCCCCCc1ccccc1N(C(=S)[S-])c1ccccc1CCCCCCCC.[Zn+2].
What is the InChIKey of zinc bis(N,N-bis(2-octylphenyl)carbamodithioate)?
The InChIKey is NHUHNNBPLFSNEH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H43NS2.Zn/c2*1-3-5-7-9-11-13-19-25-21-15-17-23-27(25)30(29(31)32)28-24-18-16-22-26(28)20-14-12-10-8-6-4-2;/h2*15-18,21-24H,3-14,19-20H2,1-2H3,(H,31,32);/q;;+2/p-2.
What are the key properties of zinc bis(N,N-bis(2-octylphenyl)carbamodithioate)?
zinc bis(N,N-bis(2-octylphenyl)carbamodithioate) has a molecular weight of 1002.98 g/mol, XLogP of 18.92, 32 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(2-octylphenyl)carbamodithioate) is sourced from PubChem (CID 141237209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).