disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate

C11H10N4Na2O8S2 — CID 70017171

IUPACdisodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
SMILESO=C(C=Cc1cncn1S(=O)(=O)[O-])N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H12N4O8S2.2Na/c16-9(2-1-7-5-12-6-14(7)24(18,19)20)13-4-3-8-10(13)11(17)15(8)25(21,22)23;;/h1-2,5-6,8,10H,3-4H2,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2/t8-,10+;;/m1../s1
InChIKeyBBNAZEJFVJTGKH-WAZPLGGWSA-L
MW436.34 g/mol
LogP-8.52
Rot. Bonds4

About disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate

disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate (PubChem CID 70017171) has the molecular formula C11H10N4Na2O8S2 and a molecular weight of 436.34 g/mol. Its IUPAC name is disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate.

Molecular Properties

Compound Namedisodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
PubChem CID70017171
Molecular FormulaC11H10N4Na2O8S2
Molecular Weight436.34 g/mol
Exact Mass435.97
IUPAC Namedisodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
SMILESO=C(C=Cc1cncn1S(=O)(=O)[O-])N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H12N4O8S2.2Na/c16-9(2-1-7-5-12-6-14(7)24(18,19)20)13-4-3-8-10(13)11(17)15(8)25(21,22)23;;/h1-2,5-6,8,10H,3-4H2,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2/t8-,10+;;/m1../s1
InChIKeyBBNAZEJFVJTGKH-WAZPLGGWSA-L
XLogP-8.52
TPSA172.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 5-8.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The IUPAC name of disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate (CID 70017171) is disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate.
What is the SMILES notation for disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The canonical SMILES for disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate is O=C(C=Cc1cncn1S(=O)(=O)[O-])N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The InChIKey is BBNAZEJFVJTGKH-WAZPLGGWSA-L. The full InChI is InChI=1S/C11H12N4O8S2.2Na/c16-9(2-1-7-5-12-6-14(7)24(18,19)20)13-4-3-8-10(13)11(17)15(8)25(21,22)23;;/h1-2,5-6,8,10H,3-4H2,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2/t8-,10+;;/m1../s1.
What are the key properties of disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate has a molecular weight of 436.34 g/mol, XLogP of -8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(1S,5R)-7-oxo-2-[3-(3-sulfonatoimidazol-4-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate is sourced from PubChem (CID 70017171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).