dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride

C23H55ClN2O4S — CID 159449901

IUPACdimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-].C[NH2+]C.[Cl-]
InChIInChI=1S/C20H43N.C2H7N.CH4O4S.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-3-2;1-5-6(2,3)4;/h4-20H2,1-3H3;3H,1-2H3;1H3,(H,2,3,4);1H
InChIKeyASJBMGGRRWMNHW-UHFFFAOYSA-N
MW491.22 g/mol
LogP0.30
Rot. Bonds18

About dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride

dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride (PubChem CID 159449901) has the molecular formula C23H55ClN2O4S and a molecular weight of 491.22 g/mol. Its IUPAC name is dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride.

Molecular Properties

Compound Namedimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride
PubChem CID159449901
Molecular FormulaC23H55ClN2O4S
Molecular Weight491.22 g/mol
Exact Mass490.36
IUPAC Namedimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-].C[NH2+]C.[Cl-]
InChIInChI=1S/C20H43N.C2H7N.CH4O4S.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-3-2;1-5-6(2,3)4;/h4-20H2,1-3H3;3H,1-2H3;1H3,(H,2,3,4);1H
InChIKeyASJBMGGRRWMNHW-UHFFFAOYSA-N
XLogP0.30
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.22
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

decyl(dimethyl)azanium;tridecyl sulfate
CID 18691737
dimethyl-[(Z)-octadec-9-enyl]azanium;ethyl sulfate
CID 141332064
tris(hexadecyl(dimethyl)azanium);phosphate
CID 22924862
methyl sulfate;undecylazanium
CID 18691759
methyl sulfate;nonadecylsulfanium
CID 160994497
dimethyl(octacosyl)azanium bromide
CID 140977947
dimethyl(tridecyl)azanium bromide
CID 87747637
dodecyl(dimethyl)azanium fluoride
CID 160570915
hexyl(dimethyl)sulfanium;methyl sulfate
CID 88683153
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
dimethyl(propyl)azanium;pentane-1-sulfonate;hexakis(yttrium)
CID 158880837
2-hydroxyethyl-di(octadecanoyl)azanium;methyl sulfate
CID 163365296

Frequently Asked Questions

What is the IUPAC name of dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride?
The IUPAC name of dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride (CID 159449901) is dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride.
What is the SMILES notation for dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride?
The canonical SMILES for dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride is CCCCCCCCCCCCCCCCCC[NH+](C)C.COS(=O)(=O)[O-].C[NH2+]C.[Cl-].
What is the InChIKey of dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride?
The InChIKey is ASJBMGGRRWMNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.C2H7N.CH4O4S.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-3-2;1-5-6(2,3)4;/h4-20H2,1-3H3;3H,1-2H3;1H3,(H,2,3,4);1H.
What are the key properties of dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride?
dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride has a molecular weight of 491.22 g/mol, XLogP of 0.30, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride is sourced from PubChem (CID 159449901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).