azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate

C6H16N2O6S — CID 175187655

IUPACazane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate
SMILESCCNC(=O)C(C)(O)COS(=O)(=O)O.N
InChIInChI=1S/C6H13NO6S.H3N/c1-3-7-5(8)6(2,9)4-13-14(10,11)12;/h9H,3-4H2,1-2H3,(H,7,8)(H,10,11,12);1H3
InChIKeyPOOVHQLMMMPKOS-UHFFFAOYSA-N
MW244.27 g/mol
LogP-1.15
Rot. Bonds5

About azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate

azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate (PubChem CID 175187655) has the molecular formula C6H16N2O6S and a molecular weight of 244.27 g/mol. Its IUPAC name is azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate.

Molecular Properties

Compound Nameazane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate
PubChem CID175187655
Molecular FormulaC6H16N2O6S
Molecular Weight244.27 g/mol
Exact Mass244.07
IUPAC Nameazane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate
SMILESCCNC(=O)C(C)(O)COS(=O)(=O)O.N
InChIInChI=1S/C6H13NO6S.H3N/c1-3-7-5(8)6(2,9)4-13-14(10,11)12;/h9H,3-4H2,1-2H3,(H,7,8)(H,10,11,12);1H3
InChIKeyPOOVHQLMMMPKOS-UHFFFAOYSA-N
XLogP-1.15
TPSA147.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-amino-N-ethyl-2-hydroxy-2-methylpropanamide
CID 146609938
(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate
CID 18459347
ethane;N-ethyl-2,2-dimethylpropanamide
CID 142466715
2,2,4,4-tetramethylpentyl hydrogen sulfate
CID 121371300
ethyl hydrogen sulfate
CID 6004
2,2-dihydroxyoctadecyl hydrogen sulfate
CID 175886358
[3-(ethylamino)-2-methyl-2-(2-methylpropanoyloxymethyl)-3-oxopropyl] 2-methylpropanoate
CID 140728849
N-ethyl-2,2,2-trifluoroacetamide
CID 581108
2,2-dihexoxypropyl hydrogen sulfate
CID 46945114
N,2-diethyl-3-methyl-2-propan-2-ylbutanamide
CID 141274919
2-hydroxyethyl hydrogen sulfate;N-methylethanamine
CID 175477371
2-(aminomethyl)-N-ethyl-2-methylbutanamide
CID 114290216

Frequently Asked Questions

What is the IUPAC name of azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate?
The IUPAC name of azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate (CID 175187655) is azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate.
What is the SMILES notation for azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate?
The canonical SMILES for azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate is CCNC(=O)C(C)(O)COS(=O)(=O)O.N.
What is the InChIKey of azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate?
The InChIKey is POOVHQLMMMPKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO6S.H3N/c1-3-7-5(8)6(2,9)4-13-14(10,11)12;/h9H,3-4H2,1-2H3,(H,7,8)(H,10,11,12);1H3.
What are the key properties of azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate?
azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate has a molecular weight of 244.27 g/mol, XLogP of -1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate is sourced from PubChem (CID 175187655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).