dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium

C20H44NO3S+ — CID 89331810

IUPACdodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(O)COCCCSO
InChIInChI=1S/C20H43NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-21(2,3)18-20(22)19-24-16-14-17-25-23/h20,22H,4-19H2,1-3H3/p+1
InChIKeyJWCQCWIGKOLIMP-UHFFFAOYSA-O
MW378.64 g/mol
LogP4.96
Rot. Bonds19

About dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium

dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium (PubChem CID 89331810) has the molecular formula C20H44NO3S+ and a molecular weight of 378.64 g/mol. Its IUPAC name is dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium
PubChem CID89331810
Molecular FormulaC20H44NO3S+
Molecular Weight378.64 g/mol
Exact Mass378.30
IUPAC Namedodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(O)COCCCSO
InChIInChI=1S/C20H43NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-21(2,3)18-20(22)19-24-16-14-17-25-23/h20,22H,4-19H2,1-3H3/p+1
InChIKeyJWCQCWIGKOLIMP-UHFFFAOYSA-O
XLogP4.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.64
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984
(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88657652
(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate
CID 88503358
[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
CID 102514579
hexadecyl-[2-hydroxy-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl]-dimethylazanium chloride
CID 131719621
[3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium
CID 175684964
ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride
CID 139898647
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365

Frequently Asked Questions

What is the IUPAC name of dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium?
The IUPAC name of dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium (CID 89331810) is dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium.
What is the SMILES notation for dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium?
The canonical SMILES for dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CC(O)COCCCSO.
What is the InChIKey of dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium?
The InChIKey is JWCQCWIGKOLIMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H43NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-21(2,3)18-20(22)19-24-16-14-17-25-23/h20,22H,4-19H2,1-3H3/p+1.
What are the key properties of dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium?
dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium has a molecular weight of 378.64 g/mol, XLogP of 4.96, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium is sourced from PubChem (CID 89331810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).