sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride

C10H15N4NaO7S — CID 173440165

IUPACsodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride
SMILESCCN1CCN(C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O.[H-].[Na+]
InChIInChI=1S/C10H14N4O7S.Na.H/c1-2-12-3-4-13(9(17)8(12)16)10(18)11-6-5-14(7(6)15)22(19,20)21;;/h6H,2-5H2,1H3,(H,11,18)(H,19,20,21);;/q;+1;-1
InChIKeyBBVPFCMAPHBBQD-UHFFFAOYSA-N
MW358.31 g/mol
LogP-5.48
Rot. Bonds3

About sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride

sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride (PubChem CID 173440165) has the molecular formula C10H15N4NaO7S and a molecular weight of 358.31 g/mol. Its IUPAC name is sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride
PubChem CID173440165
Molecular FormulaC10H15N4NaO7S
Molecular Weight358.31 g/mol
Exact Mass358.06
IUPAC Namesodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride
SMILESCCN1CCN(C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O.[H-].[Na+]
InChIInChI=1S/C10H14N4O7S.Na.H/c1-2-12-3-4-13(9(17)8(12)16)10(18)11-6-5-14(7(6)15)22(19,20)21;;/h6H,2-5H2,1H3,(H,11,18)(H,19,20,21);;/q;+1;-1
InChIKeyBBVPFCMAPHBBQD-UHFFFAOYSA-N
XLogP-5.48
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 5-5.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride?
The IUPAC name of sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride (CID 173440165) is sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride?
The canonical SMILES for sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride is CCN1CCN(C(=O)NC2CN(S(=O)(=O)O)C2=O)C(=O)C1=O.[H-].[Na+].
What is the InChIKey of sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride?
The InChIKey is BBVPFCMAPHBBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O7S.Na.H/c1-2-12-3-4-13(9(17)8(12)16)10(18)11-6-5-14(7(6)15)22(19,20)21;;/h6H,2-5H2,1H3,(H,11,18)(H,19,20,21);;/q;+1;-1.
What are the key properties of sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride?
sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride has a molecular weight of 358.31 g/mol, XLogP of -5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid;hydride is sourced from PubChem (CID 173440165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).