2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid

C8H17NO6S — CID 158681653

IUPAC2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CN(C)CCOS(=O)(=O)O
InChIInChI=1S/C4H11NO4S.C4H6O2/c1-5(2)3-4-9-10(6,7)8;1-3(2)4(5)6/h3-4H2,1-2H3,(H,6,7,8);1H2,2H3,(H,5,6)
InChIKeyIFFAPOPYLXXHNG-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.01
Rot. Bonds5

About 2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid

2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid (PubChem CID 158681653) has the molecular formula C8H17NO6S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid
PubChem CID158681653
Molecular FormulaC8H17NO6S
Molecular Weight255.29 g/mol
Exact Mass255.08
IUPAC Name2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CN(C)CCOS(=O)(=O)O
InChIInChI=1S/C4H11NO4S.C4H6O2/c1-5(2)3-4-9-10(6,7)8;1-3(2)4(5)6/h3-4H2,1-2H3,(H,6,7,8);1H2,2H3,(H,5,6)
InChIKeyIFFAPOPYLXXHNG-UHFFFAOYSA-N
XLogP0.01
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(dimethylamino)ethyl hydrogen sulfate
CID 12574414
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl hydrogen sulfate
CID 173011820
azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid
CID 174841515
acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate
CID 173464262
CID 87705635
CID 87705635
2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161393762
(3-methyl-2-oxobut-3-enyl) hydrogen sulfate
CID 19888767
butanedioic acid;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 19967472
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethane;formaldehyde
CID 142905886
acetic acid;2-methoxy-N,N-dimethylethanamine
CID 173078438
5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid
CID 161495453
dilithium;hydride;2-methylprop-2-enoic acid
CID 174560536

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid?
The IUPAC name of 2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid (CID 158681653) is 2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid?
The canonical SMILES for 2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CN(C)CCOS(=O)(=O)O.
What is the InChIKey of 2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid?
The InChIKey is IFFAPOPYLXXHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO4S.C4H6O2/c1-5(2)3-4-9-10(6,7)8;1-3(2)4(5)6/h3-4H2,1-2H3,(H,6,7,8);1H2,2H3,(H,5,6).
What are the key properties of 2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid?
2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid has a molecular weight of 255.29 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid is sourced from PubChem (CID 158681653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).