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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Related Compounds

CID 21244262
CID 21244262
CID 21244964
CID 21244964
CID 23705649
CID 23705649
CID 53908556
CID 53908556
CID 57178976
CID 57178976
CID 70391006
CID 70391006
CID 70391651
CID 70391651
CID 70392300
CID 70392300
CID 70554585
CID 70554585
CID 70580797
CID 70580797
CID 161390981
CID 161390981
CID 173396103
CID 173396103

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).