dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate

C21H27NO10S — CID 19962810

IUPACdimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+](C)(CCOC(=O)Oc1ccccc1)CCOC(=O)Oc1ccccc1
InChIInChI=1S/C20H24NO6.CH4O4S/c1-21(2,13-15-24-19(22)26-17-9-5-3-6-10-17)14-16-25-20(23)27-18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyWTUHIBJPFOFODF-UHFFFAOYSA-M
MW485.51 g/mol
LogP2.59
Rot. Bonds9

About dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate

dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate (PubChem CID 19962810) has the molecular formula C21H27NO10S and a molecular weight of 485.51 g/mol. Its IUPAC name is dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate.

Molecular Properties

Compound Namedimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate
PubChem CID19962810
Molecular FormulaC21H27NO10S
Molecular Weight485.51 g/mol
Exact Mass485.14
IUPAC Namedimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+](C)(CCOC(=O)Oc1ccccc1)CCOC(=O)Oc1ccccc1
InChIInChI=1S/C20H24NO6.CH4O4S/c1-21(2,13-15-24-19(22)26-17-9-5-3-6-10-17)14-16-25-20(23)27-18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyWTUHIBJPFOFODF-UHFFFAOYSA-M
XLogP2.59
TPSA137.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', '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 dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate 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

dimethyl-(2-oxo-2-phenoxyethyl)-(2-phenoxycarbonyloxyethyl)azanium
CID 19962804
2-(2-ethoxyethoxy)ethyl phenyl carbonate
CID 118088520
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
[6-(phenoxycarbonyloxymethyl)-2-pyridinyl]methyl phenyl carbonate
CID 165352260
phenyl 4-ethoxycarbonyloxybenzenesulfonate
CID 12884268
(dimethylamino)methyl phenyl carbonate
CID 59882405
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate
CID 175695890
diphenyl carbonate;ethane;molecular iodine
CID 159087497
diphenyl carbonate;ethoxyethane
CID 67230205
dec-9-enyl phenyl carbonate
CID 90888843

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate?
The IUPAC name of dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate (CID 19962810) is dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate.
What is the SMILES notation for dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate?
The canonical SMILES for dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate is COS(=O)(=O)[O-].C[N+](C)(CCOC(=O)Oc1ccccc1)CCOC(=O)Oc1ccccc1.
What is the InChIKey of dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate?
The InChIKey is WTUHIBJPFOFODF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24NO6.CH4O4S/c1-21(2,13-15-24-19(22)26-17-9-5-3-6-10-17)14-16-25-20(23)27-18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate?
dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate has a molecular weight of 485.51 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(2-phenoxycarbonyloxyethyl)azanium;methyl sulfate is sourced from PubChem (CID 19962810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).