[7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate

C13H21N7O6S — CID 67265824

IUPAC[7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
SMILESCN(C)CCNC(=O)n1cc2c(n1)C(CN)N1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C13H21N7O6S/c1-17(2)4-3-15-12(21)19-6-8-10-7-18(9(5-14)11(8)16-19)13(22)20(10)26-27(23,24)25/h6,9-10H,3-5,7,14H2,1-2H3,(H,15,21)(H,23,24,25)
InChIKeyPXYKWFQTXLWDTH-UHFFFAOYSA-N
MW403.42 g/mol
LogP-1.47
Rot. Bonds6

About [7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate

[7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate (PubChem CID 67265824) has the molecular formula C13H21N7O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is [7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
PubChem CID67265824
Molecular FormulaC13H21N7O6S
Molecular Weight403.42 g/mol
Exact Mass403.13
IUPAC Name[7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
SMILESCN(C)CCNC(=O)n1cc2c(n1)C(CN)N1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C13H21N7O6S/c1-17(2)4-3-15-12(21)19-6-8-10-7-18(9(5-14)11(8)16-19)13(22)20(10)26-27(23,24)25/h6,9-10H,3-5,7,14H2,1-2H3,(H,15,21)(H,23,24,25)
InChIKeyPXYKWFQTXLWDTH-UHFFFAOYSA-N
XLogP-1.47
TPSA163.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate?
The IUPAC name of [7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate (CID 67265824) is [7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate is CN(C)CCNC(=O)n1cc2c(n1)C(CN)N1CC2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of [7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate?
The InChIKey is PXYKWFQTXLWDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O6S/c1-17(2)4-3-15-12(21)19-6-8-10-7-18(9(5-14)11(8)16-19)13(22)20(10)26-27(23,24)25/h6,9-10H,3-5,7,14H2,1-2H3,(H,15,21)(H,23,24,25).
What are the key properties of [7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate?
[7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate has a molecular weight of 403.42 g/mol, XLogP of -1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 67265824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).