disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride

C7H13NNa2O6S — CID 173370072

IUPACdisodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride
SMILESC=CCOC(=O)C(CC(N)=O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C7H11NO6S.2Na.2H/c1-2-3-14-7(10)5(4-6(8)9)15(11,12)13;;;;/h2,5H,1,3-4H2,(H2,8,9)(H,11,12,13);;;;/q;2*+1;2*-1
InChIKeyROCNVPCAXGEAEB-UHFFFAOYSA-N
MW285.23 g/mol
LogP-6.92
Rot. Bonds6

About disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride

disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride (PubChem CID 173370072) has the molecular formula C7H13NNa2O6S and a molecular weight of 285.23 g/mol. Its IUPAC name is disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride.

Molecular Properties

Compound Namedisodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride
PubChem CID173370072
Molecular FormulaC7H13NNa2O6S
Molecular Weight285.23 g/mol
Exact Mass285.03
IUPAC Namedisodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride
SMILESC=CCOC(=O)C(CC(N)=O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C7H11NO6S.2Na.2H/c1-2-3-14-7(10)5(4-6(8)9)15(11,12)13;;;;/h2,5H,1,3-4H2,(H2,8,9)(H,11,12,13);;;;/q;2*+1;2*-1
InChIKeyROCNVPCAXGEAEB-UHFFFAOYSA-N
XLogP-6.92
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 5-6.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid
CID 156540414
magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)
CID 87989144
Sodium allyl dodecyl sulfosuccinate
CID 87080076
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate
CID 139676672
3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid
CID 103574313
prop-2-enyl 2-aminopropanoate
CID 91515395
bis(prop-2-enyl) 2-aminobutanedioate
CID 3883747
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride
CID 10877479
1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid
CID 87208641
sodium;but-3-enamide;hydride
CID 175440454
sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate
CID 88525828

Frequently Asked Questions

What is the IUPAC name of disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride?
The IUPAC name of disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride (CID 173370072) is disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride.
What is the SMILES notation for disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride?
The canonical SMILES for disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride is C=CCOC(=O)C(CC(N)=O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride?
The InChIKey is ROCNVPCAXGEAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO6S.2Na.2H/c1-2-3-14-7(10)5(4-6(8)9)15(11,12)13;;;;/h2,5H,1,3-4H2,(H2,8,9)(H,11,12,13);;;;/q;2*+1;2*-1.
What are the key properties of disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride?
disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride has a molecular weight of 285.23 g/mol, XLogP of -6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride is sourced from PubChem (CID 173370072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).