sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid

C13H17F3N7NaO8S — CID 46899455

IUPACsodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid
SMILESNCCNC(=O)n1cc2c(n1)C1CN(C(=O)N1OS(=O)(=O)[O-])[C@@H]2CN.O=C(O)C(F)(F)F.[Na+]
InChIInChI=1S/C11H17N7O6S.C2HF3O2.Na/c12-1-2-14-10(19)17-4-6-7(3-13)16-5-8(9(6)15-17)18(11(16)20)24-25(21,22)23;3-2(4,5)1(6)7;/h4,7-8H,1-3,5,12-13H2,(H,14,19)(H,21,22,23);(H,6,7);/q;;+1/p-1/t7-,8?;;/m1../s1
InChIKeyFKRPECWKVJGSEG-HMOXCYTFSA-M
MW511.37 g/mol
LogP-4.78
Rot. Bonds5

About sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid

sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid (PubChem CID 46899455) has the molecular formula C13H17F3N7NaO8S and a molecular weight of 511.37 g/mol. Its IUPAC name is sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namesodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid
PubChem CID46899455
Molecular FormulaC13H17F3N7NaO8S
Molecular Weight511.37 g/mol
Exact Mass511.07
IUPAC Namesodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid
SMILESNCCNC(=O)n1cc2c(n1)C1CN(C(=O)N1OS(=O)(=O)[O-])[C@@H]2CN.O=C(O)C(F)(F)F.[Na+]
InChIInChI=1S/C11H17N7O6S.C2HF3O2.Na/c12-1-2-14-10(19)17-4-6-7(3-13)16-5-8(9(6)15-17)18(11(16)20)24-25(21,22)23;3-2(4,5)1(6)7;/h4,7-8H,1-3,5,12-13H2,(H,14,19)(H,21,22,23);(H,6,7);/q;;+1/p-1/t7-,8?;;/m1../s1
InChIKeyFKRPECWKVJGSEG-HMOXCYTFSA-M
XLogP-4.78
TPSA226.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.37
LogP ≤ 5-4.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid?
The IUPAC name of sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid (CID 46899455) is sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid?
The canonical SMILES for sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid is NCCNC(=O)n1cc2c(n1)C1CN(C(=O)N1OS(=O)(=O)[O-])[C@@H]2CN.O=C(O)C(F)(F)F.[Na+].
What is the InChIKey of sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid?
The InChIKey is FKRPECWKVJGSEG-HMOXCYTFSA-M. The full InChI is InChI=1S/C11H17N7O6S.C2HF3O2.Na/c12-1-2-14-10(19)17-4-6-7(3-13)16-5-8(9(6)15-17)18(11(16)20)24-25(21,22)23;3-2(4,5)1(6)7;/h4,7-8H,1-3,5,12-13H2,(H,14,19)(H,21,22,23);(H,6,7);/q;;+1/p-1/t7-,8?;;/m1../s1.
What are the key properties of sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid?
sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid has a molecular weight of 511.37 g/mol, XLogP of -4.78, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(7S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46899455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).