disodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate

C11H12F3N5Na2O7S — CID 45274487

IUPACdisodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate
SMILESCn1ncc2c1C(CN)N1CC2N(OS(=O)(=O)[O-])C1=O.O=C([O-])C(F)(F)F.[Na+].[Na+]
InChIInChI=1S/C9H13N5O5S.C2HF3O2.2Na/c1-12-8-5(3-11-12)7-4-13(6(8)2-10)9(15)14(7)19-20(16,17)18;3-2(4,5)1(6)7;;/h3,6-7H,2,4,10H2,1H3,(H,16,17,18);(H,6,7);;/q;;2*+1/p-2
InChIKeyXVYYQPXOFNTSFZ-UHFFFAOYSA-L
MW461.29 g/mol
LogP-8.09
Rot. Bonds3

About disodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate

disodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate (PubChem CID 45274487) has the molecular formula C11H12F3N5Na2O7S and a molecular weight of 461.29 g/mol. Its IUPAC name is disodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namedisodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate
PubChem CID45274487
Molecular FormulaC11H12F3N5Na2O7S
Molecular Weight461.29 g/mol
Exact Mass461.02
IUPAC Namedisodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate
SMILESCn1ncc2c1C(CN)N1CC2N(OS(=O)(=O)[O-])C1=O.O=C([O-])C(F)(F)F.[Na+].[Na+]
InChIInChI=1S/C9H13N5O5S.C2HF3O2.2Na/c1-12-8-5(3-11-12)7-4-13(6(8)2-10)9(15)14(7)19-20(16,17)18;3-2(4,5)1(6)7;;/h3,6-7H,2,4,10H2,1H3,(H,16,17,18);(H,6,7);;/q;;2*+1/p-2
InChIKeyXVYYQPXOFNTSFZ-UHFFFAOYSA-L
XLogP-8.09
TPSA173.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 5-8.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate?
The IUPAC name of disodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate (CID 45274487) is disodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate.
What is the SMILES notation for disodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate?
The canonical SMILES for disodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate is Cn1ncc2c1C(CN)N1CC2N(OS(=O)(=O)[O-])C1=O.O=C([O-])C(F)(F)F.[Na+].[Na+].
What is the InChIKey of disodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate?
The InChIKey is XVYYQPXOFNTSFZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H13N5O5S.C2HF3O2.2Na/c1-12-8-5(3-11-12)7-4-13(6(8)2-10)9(15)14(7)19-20(16,17)18;3-2(4,5)1(6)7;;/h3,6-7H,2,4,10H2,1H3,(H,16,17,18);(H,6,7);;/q;;2*+1/p-2.
What are the key properties of disodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate?
disodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate has a molecular weight of 461.29 g/mol, XLogP of -8.09, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[7-(aminomethyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate;2,2,2-trifluoroacetate is sourced from PubChem (CID 45274487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).