trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride

C20H44ClNS2 — CID 175714872

IUPACtrimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride
SMILESCCCCCCCCCCCCCCCSSCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C20H44NS2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-23-20-18-21(2,3)4;/h5-20H2,1-4H3;1H/q+1;/p-1
InChIKeyJTIBVRUJNODZPE-UHFFFAOYSA-M
MW398.17 g/mol
LogP4.17
Rot. Bonds18

About trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride

trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride (PubChem CID 175714872) has the molecular formula C20H44ClNS2 and a molecular weight of 398.17 g/mol. Its IUPAC name is trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride
PubChem CID175714872
Molecular FormulaC20H44ClNS2
Molecular Weight398.17 g/mol
Exact Mass397.26
IUPAC Nametrimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride
SMILESCCCCCCCCCCCCCCCSSCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C20H44NS2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-23-20-18-21(2,3)4;/h5-20H2,1-4H3;1H/q+1;/p-1
InChIKeyJTIBVRUJNODZPE-UHFFFAOYSA-M
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 157278178
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
dotetracontyl(trimethyl)azanium chloride
CID 141323567
hexatetracontyl(trimethyl)azanium chloride
CID 118223387
dopentacontyl(trimethyl)azanium chloride
CID 118223354
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115
trimethyl(octyl)azanium chloride
CID 24949
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium
CID 101431883
azane;trimethyl(tridecyl)azanium;chloride
CID 174706347
dodecyl(trimethyl)azanium;chloride;hydrochloride
CID 141284666

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride?
The IUPAC name of trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride (CID 175714872) is trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride is CCCCCCCCCCCCCCCSSCC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride?
The InChIKey is JTIBVRUJNODZPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44NS2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-23-20-18-21(2,3)4;/h5-20H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride?
trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride has a molecular weight of 398.17 g/mol, XLogP of 4.17, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride is sourced from PubChem (CID 175714872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).