sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate

C13H16F3N6NaO8S — CID 172690418

IUPACsodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate
SMILESCN(C)C(=O)n1cc2c(n1)[C@@H](CN)N1C[C@H]2N(OS(=O)(=O)O)C1=O.O=C([O-])C(F)(F)F.[Na+]
InChIInChI=1S/C11H16N6O6S.C2HF3O2.Na/c1-14(2)10(18)16-4-6-8-5-15(7(3-12)9(6)13-16)11(19)17(8)23-24(20,21)22;3-2(4,5)1(6)7;/h4,7-8H,3,5,12H2,1-2H3,(H,20,21,22);(H,6,7);/q;;+1/p-1/t7-,8-;;/m1../s1
InChIKeyBPGXLRPQSQENIA-RHJRFJOKSA-M
MW496.36 g/mol
LogP-4.76
Rot. Bonds3

About sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate

sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate (PubChem CID 172690418) has the molecular formula C13H16F3N6NaO8S and a molecular weight of 496.36 g/mol. Its IUPAC name is sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namesodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate
PubChem CID172690418
Molecular FormulaC13H16F3N6NaO8S
Molecular Weight496.36 g/mol
Exact Mass496.06
IUPAC Namesodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate
SMILESCN(C)C(=O)n1cc2c(n1)[C@@H](CN)N1C[C@H]2N(OS(=O)(=O)O)C1=O.O=C([O-])C(F)(F)F.[Na+]
InChIInChI=1S/C11H16N6O6S.C2HF3O2.Na/c1-14(2)10(18)16-4-6-8-5-15(7(3-12)9(6)13-16)11(19)17(8)23-24(20,21)22;3-2(4,5)1(6)7;/h4,7-8H,3,5,12H2,1-2H3,(H,20,21,22);(H,6,7);/q;;+1/p-1/t7-,8-;;/m1../s1
InChIKeyBPGXLRPQSQENIA-RHJRFJOKSA-M
XLogP-4.76
TPSA191.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 5-4.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate?
The IUPAC name of sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate (CID 172690418) is sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate.
What is the SMILES notation for sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate?
The canonical SMILES for sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate is CN(C)C(=O)n1cc2c(n1)[C@@H](CN)N1C[C@H]2N(OS(=O)(=O)O)C1=O.O=C([O-])C(F)(F)F.[Na+].
What is the InChIKey of sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate?
The InChIKey is BPGXLRPQSQENIA-RHJRFJOKSA-M. The full InChI is InChI=1S/C11H16N6O6S.C2HF3O2.Na/c1-14(2)10(18)16-4-6-8-5-15(7(3-12)9(6)13-16)11(19)17(8)23-24(20,21)22;3-2(4,5)1(6)7;/h4,7-8H,3,5,12H2,1-2H3,(H,20,21,22);(H,6,7);/q;;+1/p-1/t7-,8-;;/m1../s1.
What are the key properties of sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate?
sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate has a molecular weight of 496.36 g/mol, XLogP of -4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(1S,7R)-7-(aminomethyl)-4-(dimethylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate is sourced from PubChem (CID 172690418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).