methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium

C25H55NO7S — CID 158435690

IUPACmethyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CCO.COS(=O)(=O)[O-]
InChIInChI=1S/C24H52NO3.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22-26,20-23-27)21-24-28;1-5-6(2,3)4/h26-28H,2-24H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHCERAZNCIQJBLN-UHFFFAOYSA-M
MW513.78 g/mol
LogP4.13
Rot. Bonds24

About methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium

methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium (PubChem CID 158435690) has the molecular formula C25H55NO7S and a molecular weight of 513.78 g/mol. Its IUPAC name is methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium.

Molecular Properties

Compound Namemethyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
PubChem CID158435690
Molecular FormulaC25H55NO7S
Molecular Weight513.78 g/mol
Exact Mass513.37
IUPAC Namemethyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CCO.COS(=O)(=O)[O-]
InChIInChI=1S/C24H52NO3.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22-26,20-23-27)21-24-28;1-5-6(2,3)4/h26-28H,2-24H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHCERAZNCIQJBLN-UHFFFAOYSA-M
XLogP4.13
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.78
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium 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

bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302
ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate
CID 174657208
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
ethyl-dihexadecyl-hydroxyazanium;methyl sulfate
CID 22121726
didecyl-bis(2-hydroxyethyl)azanium hydroxide
CID 118483057
trihexyl(2-hydroxyethyl)azanium iodide
CID 89439534
dibutyl-hexyl-(2-hydroxyethyl)azanium
CID 139954818
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium?
The IUPAC name of methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium (CID 158435690) is methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium.
What is the SMILES notation for methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium?
The canonical SMILES for methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CCO.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium?
The InChIKey is HCERAZNCIQJBLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H52NO3.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22-26,20-23-27)21-24-28;1-5-6(2,3)4/h26-28H,2-24H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium?
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium has a molecular weight of 513.78 g/mol, XLogP of 4.13, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium is sourced from PubChem (CID 158435690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).