di(hexacosyl)carbamodithioic acid

C53H107NS2 — CID 154512280

IUPACdi(hexacosyl)carbamodithioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=S)S
InChIInChI=1S/C53H107NS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-54(53(55)56)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-52H2,1-2H3,(H,55,56)
InChIKeyRMPYKGQVCRZVSP-UHFFFAOYSA-N
MW822.58 g/mol
LogP20.27
Rot. Bonds50

About di(hexacosyl)carbamodithioic acid

di(hexacosyl)carbamodithioic acid (PubChem CID 154512280) has the molecular formula C53H107NS2 and a molecular weight of 822.58 g/mol. Its IUPAC name is di(hexacosyl)carbamodithioic acid.

Molecular Properties

Compound Namedi(hexacosyl)carbamodithioic acid
PubChem CID154512280
Molecular FormulaC53H107NS2
Molecular Weight822.58 g/mol
Exact Mass821.78
IUPAC Namedi(hexacosyl)carbamodithioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=S)S
InChIInChI=1S/C53H107NS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-54(53(55)56)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-52H2,1-2H3,(H,55,56)
InChIKeyRMPYKGQVCRZVSP-UHFFFAOYSA-N
XLogP20.27
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds50
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.58
LogP ≤ 520.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dioctylcarbamodithioic acid;hydrate
CID 174703129
butyl(pentyl)carbamodithioic acid;copper
CID 174686574
dipentylcarbamodithioic acid;sulfur monoxide
CID 158394198
octadecyl(prop-2-enyl)carbamodithioic acid
CID 132820438
pentyl(prop-2-enyl)carbamodithioic acid
CID 87918210
dibutylcarbamodithioic acid;propanenitrile
CID 174759598
CID 22164562
CID 22164562
molybdenum;octadecyl(octyl)carbamothioic O-acid
CID 175434115
sodium N,N-dihexylcarbamodithioate
CID 23671974
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193

Frequently Asked Questions

What is the IUPAC name of di(hexacosyl)carbamodithioic acid?
The IUPAC name of di(hexacosyl)carbamodithioic acid (CID 154512280) is di(hexacosyl)carbamodithioic acid.
What is the SMILES notation for di(hexacosyl)carbamodithioic acid?
The canonical SMILES for di(hexacosyl)carbamodithioic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=S)S.
What is the InChIKey of di(hexacosyl)carbamodithioic acid?
The InChIKey is RMPYKGQVCRZVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H107NS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-54(53(55)56)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-52H2,1-2H3,(H,55,56).
What are the key properties of di(hexacosyl)carbamodithioic acid?
di(hexacosyl)carbamodithioic acid has a molecular weight of 822.58 g/mol, XLogP of 20.27, 50 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for di(hexacosyl)carbamodithioic acid is sourced from PubChem (CID 154512280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).