sodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate

C12H16F3N6NaO7S — CID 172785971

IUPACsodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate
SMILESNCCn1ncc2c1[C@@H](CN)N1C[C@H]2N(OS(=O)(=O)O)C1=O.O=C([O-])C(F)(F)F.[Na+]
InChIInChI=1S/C10H16N6O5S.C2HF3O2.Na/c11-1-2-15-9-6(4-13-15)8-5-14(7(9)3-12)10(17)16(8)21-22(18,19)20;3-2(4,5)1(6)7;/h4,7-8H,1-3,5,11-12H2,(H,18,19,20);(H,6,7);/q;;+1/p-1/t7-,8-;;/m1../s1
InChIKeyOWYDFNHSYRCJHG-RHJRFJOKSA-M
MW468.35 g/mol
LogP-5.33
Rot. Bonds5

About sodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate

sodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate (PubChem CID 172785971) has the molecular formula C12H16F3N6NaO7S and a molecular weight of 468.35 g/mol. Its IUPAC name is sodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namesodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate
PubChem CID172785971
Molecular FormulaC12H16F3N6NaO7S
Molecular Weight468.35 g/mol
Exact Mass468.07
IUPAC Namesodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate
SMILESNCCn1ncc2c1[C@@H](CN)N1C[C@H]2N(OS(=O)(=O)O)C1=O.O=C([O-])C(F)(F)F.[Na+]
InChIInChI=1S/C10H16N6O5S.C2HF3O2.Na/c11-1-2-15-9-6(4-13-15)8-5-14(7(9)3-12)10(17)16(8)21-22(18,19)20;3-2(4,5)1(6)7;/h4,7-8H,1-3,5,11-12H2,(H,18,19,20);(H,6,7);/q;;+1/p-1/t7-,8-;;/m1../s1
InChIKeyOWYDFNHSYRCJHG-RHJRFJOKSA-M
XLogP-5.33
TPSA197.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 5-5.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-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)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate?
The IUPAC name of sodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate (CID 172785971) is sodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate.
What is the SMILES notation for sodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate?
The canonical SMILES for sodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate is NCCn1ncc2c1[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)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate?
The InChIKey is OWYDFNHSYRCJHG-RHJRFJOKSA-M. The full InChI is InChI=1S/C10H16N6O5S.C2HF3O2.Na/c11-1-2-15-9-6(4-13-15)8-5-14(7(9)3-12)10(17)16(8)21-22(18,19)20;3-2(4,5)1(6)7;/h4,7-8H,1-3,5,11-12H2,(H,18,19,20);(H,6,7);/q;;+1/p-1/t7-,8-;;/m1../s1.
What are the key properties of sodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate?
sodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate has a molecular weight of 468.35 g/mol, XLogP of -5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(1S,7R)-5-(2-aminoethyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate is sourced from PubChem (CID 172785971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).