azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid

C6H18N2O6S — CID 174841515

IUPACazane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCOS(=O)(=O)O.N.N
InChIInChI=1S/C4H6O2.C2H6O4S.2H3N/c1-3(2)4(5)6;1-2-6-7(3,4)5;;/h1H2,2H3,(H,5,6);2H2,1H3,(H,3,4,5);2*1H3
InChIKeyGDVIMOLDCFAMEG-UHFFFAOYSA-N
MW246.28 g/mol
LogP0.80
Rot. Bonds3

About azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid

azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid (PubChem CID 174841515) has the molecular formula C6H18N2O6S and a molecular weight of 246.28 g/mol. Its IUPAC name is azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nameazane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid
PubChem CID174841515
Molecular FormulaC6H18N2O6S
Molecular Weight246.28 g/mol
Exact Mass246.09
IUPAC Nameazane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCOS(=O)(=O)O.N.N
InChIInChI=1S/C4H6O2.C2H6O4S.2H3N/c1-3(2)4(5)6;1-2-6-7(3,4)5;;/h1H2,2H3,(H,5,6);2H2,1H3,(H,3,4,5);2*1H3
InChIKeyGDVIMOLDCFAMEG-UHFFFAOYSA-N
XLogP0.80
TPSA170.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl hydrogen sulfate
CID 6004
ethyl hydrogen sulfate;sulfur dioxide
CID 87878952
2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid
CID 158681653
CID 173432224
CID 173432224
sodium;ethyl hydrogen sulfate;hydride;sulfuric acid
CID 174986471
CID 175068530
CID 175068530
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl hydrogen sulfate
CID 173011820
(3-methyl-2-oxobut-3-enyl) hydrogen sulfate
CID 19888767
CID 173413432
CID 173413432
acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate
CID 173464262
dilithium;hydride;2-methylprop-2-enoic acid
CID 174560536
ethane-1,2-diol;ethoxyethane;ethyl hydrogen sulfate
CID 87749122

Frequently Asked Questions

What is the IUPAC name of azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid?
The IUPAC name of azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid (CID 174841515) is azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid.
What is the SMILES notation for azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid?
The canonical SMILES for azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCOS(=O)(=O)O.N.N.
What is the InChIKey of azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid?
The InChIKey is GDVIMOLDCFAMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H6O4S.2H3N/c1-3(2)4(5)6;1-2-6-7(3,4)5;;/h1H2,2H3,(H,5,6);2H2,1H3,(H,3,4,5);2*1H3.
What are the key properties of azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid?
azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid has a molecular weight of 246.28 g/mol, XLogP of 0.80, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid is sourced from PubChem (CID 174841515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).