sodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride

C15H23N2NaO5S — CID 173246759

IUPACsodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
SMILESCC(C)=C[C@H]1[C@@H](C(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)C1(C)C.[H-].[Na+]
InChIInChI=1S/C15H22N2O5S.Na.H/c1-8(2)7-9-11(15(9,3)4)13(18)16-6-5-10-12(16)14(19)17(10)23(20,21)22;;/h7,9-12H,5-6H2,1-4H3,(H,20,21,22);;/q;+1;-1/t9-,10+,11-,12-;;/m0../s1
InChIKeyWKZHNOWSOTVWJK-WNKBMHKXSA-N
MW366.42 g/mol
LogP-2.04
Rot. Bonds3

About sodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride

sodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride (PubChem CID 173246759) has the molecular formula C15H23N2NaO5S and a molecular weight of 366.42 g/mol. Its IUPAC name is sodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
PubChem CID173246759
Molecular FormulaC15H23N2NaO5S
Molecular Weight366.42 g/mol
Exact Mass366.12
IUPAC Namesodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
SMILESCC(C)=C[C@H]1[C@@H](C(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)C1(C)C.[H-].[Na+]
InChIInChI=1S/C15H22N2O5S.Na.H/c1-8(2)7-9-11(15(9,3)4)13(18)16-6-5-10-12(16)14(19)17(10)23(20,21)22;;/h7,9-12H,5-6H2,1-4H3,(H,20,21,22);;/q;+1;-1/t9-,10+,11-,12-;;/m0../s1
InChIKeyWKZHNOWSOTVWJK-WNKBMHKXSA-N
XLogP-2.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 5-2.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride?
The IUPAC name of sodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride (CID 173246759) is sodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride.
What is the SMILES notation for sodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride?
The canonical SMILES for sodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride is CC(C)=C[C@H]1[C@@H](C(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)C1(C)C.[H-].[Na+].
What is the InChIKey of sodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride?
The InChIKey is WKZHNOWSOTVWJK-WNKBMHKXSA-N. The full InChI is InChI=1S/C15H22N2O5S.Na.H/c1-8(2)7-9-11(15(9,3)4)13(18)16-6-5-10-12(16)14(19)17(10)23(20,21)22;;/h7,9-12H,5-6H2,1-4H3,(H,20,21,22);;/q;+1;-1/t9-,10+,11-,12-;;/m0../s1.
What are the key properties of sodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride?
sodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride has a molecular weight of 366.42 g/mol, XLogP of -2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride is sourced from PubChem (CID 173246759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).