methyl sulfate;nonadecylsulfanium

C20H44O4S2 — CID 160994497

IUPACmethyl sulfate;nonadecylsulfanium
SMILESCCCCCCCCCCCCCCCCCCC[SH2+].COS(=O)(=O)[O-]
InChIInChI=1S/C19H40S.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20;1-5-6(2,3)4/h20H,2-19H2,1H3;1H3,(H,2,3,4)
InChIKeyTVBITTJMVZJSJH-UHFFFAOYSA-N
MW412.70 g/mol
LogP5.74
Rot. Bonds18

About methyl sulfate;nonadecylsulfanium

methyl sulfate;nonadecylsulfanium (PubChem CID 160994497) has the molecular formula C20H44O4S2 and a molecular weight of 412.70 g/mol. Its IUPAC name is methyl sulfate;nonadecylsulfanium.

Molecular Properties

Compound Namemethyl sulfate;nonadecylsulfanium
PubChem CID160994497
Molecular FormulaC20H44O4S2
Molecular Weight412.70 g/mol
Exact Mass412.27
IUPAC Namemethyl sulfate;nonadecylsulfanium
SMILESCCCCCCCCCCCCCCCCCCC[SH2+].COS(=O)(=O)[O-]
InChIInChI=1S/C19H40S.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20;1-5-6(2,3)4/h20H,2-19H2,1H3;1H3,(H,2,3,4)
InChIKeyTVBITTJMVZJSJH-UHFFFAOYSA-N
XLogP5.74
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl sulfate;nonadecylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl sulfate;undecylazanium
CID 18691759
hexyl(dimethyl)sulfanium;methyl sulfate
CID 88683153
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
ethyl-dihexadecyl-hydroxyazanium;methyl sulfate
CID 22121726
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride
CID 159449901
dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 87485636
octylazanium;sulfate
CID 87714647
hexylazanium;sulfate
CID 88757421

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;nonadecylsulfanium?
The IUPAC name of methyl sulfate;nonadecylsulfanium (CID 160994497) is methyl sulfate;nonadecylsulfanium.
What is the SMILES notation for methyl sulfate;nonadecylsulfanium?
The canonical SMILES for methyl sulfate;nonadecylsulfanium is CCCCCCCCCCCCCCCCCCC[SH2+].COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;nonadecylsulfanium?
The InChIKey is TVBITTJMVZJSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40S.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20;1-5-6(2,3)4/h20H,2-19H2,1H3;1H3,(H,2,3,4).
What are the key properties of methyl sulfate;nonadecylsulfanium?
methyl sulfate;nonadecylsulfanium has a molecular weight of 412.70 g/mol, XLogP of 5.74, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;nonadecylsulfanium is sourced from PubChem (CID 160994497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).