2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate

C9H21NO7S — CID 87097573

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate
SMILESC=CCOS(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C6H15NO3.C3H6O4S/c8-4-1-7(2-5-9)3-6-10;1-2-3-7-8(4,5)6/h8-10H,1-6H2;2H,1,3H2,(H,4,5,6)
InChIKeyLCLMDQVTQOZMCO-UHFFFAOYSA-N
MW287.33 g/mol
LogP-1.74
Rot. Bonds9

About 2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate

2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate (PubChem CID 87097573) has the molecular formula C9H21NO7S and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate
PubChem CID87097573
Molecular FormulaC9H21NO7S
Molecular Weight287.33 g/mol
Exact Mass287.10
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate
SMILESC=CCOS(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C6H15NO3.C3H6O4S/c8-4-1-7(2-5-9)3-6-10;1-2-3-7-8(4,5)6/h8-10H,1-6H2;2H,1,3H2,(H,4,5,6)
InChIKeyLCLMDQVTQOZMCO-UHFFFAOYSA-N
XLogP-1.74
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 87404163
CID 87404163
prop-2-enyl hydrogen sulfate;tetradecane
CID 87113909
4-sulfooxybut-2-enyl hydrogen sulfate
CID 118676387
2-[ethyl(2-hydroxyethyl)amino]ethanol;sulfuric acid
CID 19968816
bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid
CID 173031476
1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid
CID 174806499
methane;3-prop-2-enoxyprop-1-ene;sulfuric acid
CID 87964358
2-[2-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;sulfuric acid
CID 88726836
3-[bis(2-hydroxyethyl)amino]propanenitrile;sulfuric acid
CID 88674776
ethane-1,2-diol;ethenol;sulfuric acid
CID 87139744
copper;2-[bis(2-hydroxyethyl)amino]ethanol;sulfate;pentahydrate
CID 174895365
2-(diethylamino)ethanol;hexadecyl hydrogen sulfate
CID 6454852

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate (CID 87097573) is 2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate is C=CCOS(=O)(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate?
The InChIKey is LCLMDQVTQOZMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3.C3H6O4S/c8-4-1-7(2-5-9)3-6-10;1-2-3-7-8(4,5)6/h8-10H,1-6H2;2H,1,3H2,(H,4,5,6).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate?
2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate has a molecular weight of 287.33 g/mol, XLogP of -1.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;prop-2-enyl hydrogen sulfate is sourced from PubChem (CID 87097573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).