disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate

C11H9N3Na2O7S — CID 172851277

IUPACdisodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate
SMILES[H]/N=C(\[O-])[C@H]1c2ccc(O)cc2[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H11N3O7S.2Na/c12-10(16)9-6-2-1-5(15)3-7(6)8-4-13(9)11(17)14(8)21-22(18,19)20;;/h1-3,8-9,15H,4H2,(H2,12,16)(H,18,19,20);;/q;2*+1/p-2/t8-,9+;;/m0../s1
InChIKeyCAGIVMNWGBYXHH-DBEJOZALSA-L
MW373.25 g/mol
LogP-7.04
Rot. Bonds3

About disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate

disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate (PubChem CID 172851277) has the molecular formula C11H9N3Na2O7S and a molecular weight of 373.25 g/mol. Its IUPAC name is disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate.

Molecular Properties

Compound Namedisodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate
PubChem CID172851277
Molecular FormulaC11H9N3Na2O7S
Molecular Weight373.25 g/mol
Exact Mass373.00
IUPAC Namedisodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate
SMILES[H]/N=C(\[O-])[C@H]1c2ccc(O)cc2[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H11N3O7S.2Na/c12-10(16)9-6-2-1-5(15)3-7(6)8-4-13(9)11(17)14(8)21-22(18,19)20;;/h1-3,8-9,15H,4H2,(H2,12,16)(H,18,19,20);;/q;2*+1/p-2/t8-,9+;;/m0../s1
InChIKeyCAGIVMNWGBYXHH-DBEJOZALSA-L
XLogP-7.04
TPSA157.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 5-7.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate?
The IUPAC name of disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate (CID 172851277) is disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate.
What is the SMILES notation for disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate?
The canonical SMILES for disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate is [H]/N=C(\[O-])[C@H]1c2ccc(O)cc2[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate?
The InChIKey is CAGIVMNWGBYXHH-DBEJOZALSA-L. The full InChI is InChI=1S/C11H11N3O7S.2Na/c12-10(16)9-6-2-1-5(15)3-7(6)8-4-13(9)11(17)14(8)21-22(18,19)20;;/h1-3,8-9,15H,4H2,(H2,12,16)(H,18,19,20);;/q;2*+1/p-2/t8-,9+;;/m0../s1.
What are the key properties of disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate?
disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate has a molecular weight of 373.25 g/mol, XLogP of -7.04, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(1R,8R)-4-hydroxy-10-oxo-11-sulfonatooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboximidate is sourced from PubChem (CID 172851277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).