docosyl(trimethyl)azanium thiocyanate

C26H54N2S — CID 88674116

IUPACdocosyl(trimethyl)azanium thiocyanate
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.N#C[S-]
InChIInChI=1S/C25H54N.CHNS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;2-1-3/h5-25H2,1-4H3;3H/q+1;/p-1
InChIKeyIFPFSNRUZMCOSZ-UHFFFAOYSA-M
MW426.80 g/mol
LogP8.53
Rot. Bonds21

About docosyl(trimethyl)azanium thiocyanate

docosyl(trimethyl)azanium thiocyanate (PubChem CID 88674116) has the molecular formula C26H54N2S and a molecular weight of 426.80 g/mol. Its IUPAC name is docosyl(trimethyl)azanium thiocyanate.

Molecular Properties

Compound Namedocosyl(trimethyl)azanium thiocyanate
PubChem CID88674116
Molecular FormulaC26H54N2S
Molecular Weight426.80 g/mol
Exact Mass426.40
IUPAC Namedocosyl(trimethyl)azanium thiocyanate
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.N#C[S-]
InChIInChI=1S/C25H54N.CHNS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;2-1-3/h5-25H2,1-4H3;3H/q+1;/p-1
InChIKeyIFPFSNRUZMCOSZ-UHFFFAOYSA-M
XLogP8.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.80
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

hexadecyl(trimethyl)azanium;thiocyanic acid
CID 88674105
hexadecyl(trimethyl)azanium;chloride;hydrate
CID 87398885
azane;decyl(trimethyl)azanium;hydrate
CID 174762384
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(nonatetracontyl)azanium
CID 118223275
trimethyl(pentatriacontyl)azanium
CID 118223294
dotetracontyl(trimethyl)azanium chloride
CID 141323567
hexatetracontyl(trimethyl)azanium chloride
CID 118223387
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
butyl(trimethyl)azanium;trimethyl(octyl)azanium
CID 87103767
trimethyl(octyl)azanium;trihydrobromide
CID 173358284
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611

Frequently Asked Questions

What is the IUPAC name of docosyl(trimethyl)azanium thiocyanate?
The IUPAC name of docosyl(trimethyl)azanium thiocyanate (CID 88674116) is docosyl(trimethyl)azanium thiocyanate.
What is the SMILES notation for docosyl(trimethyl)azanium thiocyanate?
The canonical SMILES for docosyl(trimethyl)azanium thiocyanate is CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.N#C[S-].
What is the InChIKey of docosyl(trimethyl)azanium thiocyanate?
The InChIKey is IFPFSNRUZMCOSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54N.CHNS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;2-1-3/h5-25H2,1-4H3;3H/q+1;/p-1.
What are the key properties of docosyl(trimethyl)azanium thiocyanate?
docosyl(trimethyl)azanium thiocyanate has a molecular weight of 426.80 g/mol, XLogP of 8.53, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl(trimethyl)azanium thiocyanate is sourced from PubChem (CID 88674116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).