acetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate

C12H24N2O8S — CID 87530480

IUPACacetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate
SMILESC=CCC[N+](C)(C)C(ON(C)C)(C(=O)[O-])S(=O)(=O)O.CC(=O)O
InChIInChI=1S/C10H20N2O6S.C2H4O2/c1-6-7-8-12(4,5)10(9(13)14,18-11(2)3)19(15,16)17;1-2(3)4/h6H,1,7-8H2,2-5H3,(H-,13,14,15,16,17);1H3,(H,3,4)
InChIKeyWQOFNJQZHDYGKF-UHFFFAOYSA-N
MW356.40 g/mol
LogP-1.49
Rot. Bonds8

About acetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate

acetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate (PubChem CID 87530480) has the molecular formula C12H24N2O8S and a molecular weight of 356.40 g/mol. Its IUPAC name is acetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate.

Molecular Properties

Compound Nameacetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate
PubChem CID87530480
Molecular FormulaC12H24N2O8S
Molecular Weight356.40 g/mol
Exact Mass356.13
IUPAC Nameacetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate
SMILESC=CCC[N+](C)(C)C(ON(C)C)(C(=O)[O-])S(=O)(=O)O.CC(=O)O
InChIInChI=1S/C10H20N2O6S.C2H4O2/c1-6-7-8-12(4,5)10(9(13)14,18-11(2)3)19(15,16)17;1-2(3)4/h6H,1,7-8H2,2-5H3,(H-,13,14,15,16,17);1H3,(H,3,4)
InChIKeyWQOFNJQZHDYGKF-UHFFFAOYSA-N
XLogP-1.49
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate
CID 89396571
acetic acid;2-(dimethylamino)-5-(prop-2-enylamino)-2-(trimethylazaniumyl)pentanoate
CID 87575932
acetic acid;ethene;hex-1-ene
CID 174309563
acetic acid;oct-1-ene
CID 159976970
2-[but-3-enyl(dimethyl)azaniumyl]oxetane-2-carboxylate
CID 87842584
CID 87972700
CID 87972700
sulfuric acid;trimethyl(prop-2-enyl)azanium;chloride
CID 175609144
acetic acid;octadec-1-ene;zinc
CID 175392389
prop-2-enoate;bis(trimethyl(propyl)azanium);chloride
CID 161434994
acetic acid;but-1-ene
CID 88520349
2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate
CID 87453418
sulfuric acid;trimethyl(2-prop-2-enoyloxyethyl)azanium
CID 87436586

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate?
The IUPAC name of acetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate (CID 87530480) is acetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate.
What is the SMILES notation for acetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate?
The canonical SMILES for acetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate is C=CCC[N+](C)(C)C(ON(C)C)(C(=O)[O-])S(=O)(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate?
The InChIKey is WQOFNJQZHDYGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O6S.C2H4O2/c1-6-7-8-12(4,5)10(9(13)14,18-11(2)3)19(15,16)17;1-2(3)4/h6H,1,7-8H2,2-5H3,(H-,13,14,15,16,17);1H3,(H,3,4).
What are the key properties of acetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate?
acetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate has a molecular weight of 356.40 g/mol, XLogP of -1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[but-3-enyl(dimethyl)azaniumyl]-2-(dimethylaminooxy)-2-sulfoacetate is sourced from PubChem (CID 87530480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).