potassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate

C23H46KNO2S2 — CID 102382114

IUPACpotassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate
SMILESCCCCCCCCCCCCN(CCOCCOCCCCCC)C(=S)[S-].[K+]
InChIInChI=1S/C23H47NO2S2.K/c1-3-5-7-9-10-11-12-13-14-15-17-24(23(27)28)18-20-26-22-21-25-19-16-8-6-4-2;/h3-22H2,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyALQIFYXZTUSGOF-UHFFFAOYSA-M
MW471.86 g/mol
LogP3.66
Rot. Bonds22

About potassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate

potassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate (PubChem CID 102382114) has the molecular formula C23H46KNO2S2 and a molecular weight of 471.86 g/mol. Its IUPAC name is potassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate.

Molecular Properties

Compound Namepotassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate
PubChem CID102382114
Molecular FormulaC23H46KNO2S2
Molecular Weight471.86 g/mol
Exact Mass471.26
IUPAC Namepotassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate
SMILESCCCCCCCCCCCCN(CCOCCOCCCCCC)C(=S)[S-].[K+]
InChIInChI=1S/C23H47NO2S2.K/c1-3-5-7-9-10-11-12-13-14-15-17-24(23(27)28)18-20-26-22-21-25-19-16-8-6-4-2;/h3-22H2,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyALQIFYXZTUSGOF-UHFFFAOYSA-M
XLogP3.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.86
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
sodium N,N-dihexylcarbamodithioate
CID 23671974
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047
hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
CID 19708628
potassium 2-hexoxyethoxymethanedithioate
CID 141427430
tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide
CID 22989162
2-[2-[2-(didodecylamino)-2-sulfanylideneethoxy]ethoxy]-N,N-didodecylethanethioamide
CID 3511508
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374

Frequently Asked Questions

What is the IUPAC name of potassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate?
The IUPAC name of potassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate (CID 102382114) is potassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate.
What is the SMILES notation for potassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate?
The canonical SMILES for potassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate is CCCCCCCCCCCCN(CCOCCOCCCCCC)C(=S)[S-].[K+].
What is the InChIKey of potassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate?
The InChIKey is ALQIFYXZTUSGOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H47NO2S2.K/c1-3-5-7-9-10-11-12-13-14-15-17-24(23(27)28)18-20-26-22-21-25-19-16-8-6-4-2;/h3-22H2,1-2H3,(H,27,28);/q;+1/p-1.
What are the key properties of potassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate?
potassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate has a molecular weight of 471.86 g/mol, XLogP of 3.66, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-dodecyl-N-[2-(2-hexoxyethoxy)ethyl]carbamodithioate is sourced from PubChem (CID 102382114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).