trimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride

C30H63ClN2O4S — CID 14877753

IUPACtrimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCCOCC(COCCOCC[N+](C)(C)C)OC(=S)NC.[Cl-]
InChIInChI=1S/C30H62N2O4S.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34-27-29(36-30(37)31-2)28-35-26-25-33-24-22-32(3,4)5;/h29H,6-28H2,1-5H3;1H
InChIKeyZOOZDUOZLZSOQH-UHFFFAOYSA-N
MW583.36 g/mol
LogP3.90
Rot. Bonds28

About trimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride

trimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride (PubChem CID 14877753) has the molecular formula C30H63ClN2O4S and a molecular weight of 583.36 g/mol. Its IUPAC name is trimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride
PubChem CID14877753
Molecular FormulaC30H63ClN2O4S
Molecular Weight583.36 g/mol
Exact Mass582.42
IUPAC Nametrimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCCOCC(COCCOCC[N+](C)(C)C)OC(=S)NC.[Cl-]
InChIInChI=1S/C30H62N2O4S.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34-27-29(36-30(37)31-2)28-35-26-25-33-24-22-32(3,4)5;/h29H,6-28H2,1-5H3;1H
InChIKeyZOOZDUOZLZSOQH-UHFFFAOYSA-N
XLogP3.90
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trimethyl(2-octoxyethyl)azanium bromide
CID 158985306
phosphorous acid;trimethyl(2-octadecoxyethyl)azanium
CID 174575298
[(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 71684644
[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium
CID 100925499
[2-hydroxy-3-(2-tetradecoxyethoxy)propyl]-trimethylazanium
CID 15825767
10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium
CID 14654659
trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-2-yloxypropyl)sulfanylethoxy]ethyl]azanium chloride
CID 67913553
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365
prop-1-ene;trimethyl(2-pentoxyethyl)azanium;chloride
CID 174834513
trimethyl-[2-[2-(3-octadecoxy-2-pyrimidin-4-yloxypropoxy)ethoxy]ethyl]azanium chloride
CID 15058573
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride?
The IUPAC name of trimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride (CID 14877753) is trimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride is CCCCCCCCCCCCCCCCCCOCC(COCCOCC[N+](C)(C)C)OC(=S)NC.[Cl-].
What is the InChIKey of trimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride?
The InChIKey is ZOOZDUOZLZSOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62N2O4S.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34-27-29(36-30(37)31-2)28-35-26-25-33-24-22-32(3,4)5;/h29H,6-28H2,1-5H3;1H.
What are the key properties of trimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride?
trimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride has a molecular weight of 583.36 g/mol, XLogP of 3.90, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-[2-(methylcarbamothioyloxy)-3-octadecoxypropoxy]ethoxy]ethyl]azanium chloride is sourced from PubChem (CID 14877753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).