N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine

C13H25N5O7S — CID 144643447

IUPACN-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine
SMILESC1CCNCC1.O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNNC=O
InChIInChI=1S/C6H10N2O5S.C5H11N.C2H4N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-2-4-6-5-3-1;5-1-3-4-2-6/h5H,1-4H2,(H,10,11,12);6H,1-5H2;1-2H,(H,3,5)(H,4,6)
InChIKeyLMJXZERIGKBFCV-UHFFFAOYSA-N
MW395.44 g/mol
LogP-1.23
Rot. Bonds5

About N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine

N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine (PubChem CID 144643447) has the molecular formula C13H25N5O7S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine.

Molecular Properties

Compound NameN-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine
PubChem CID144643447
Molecular FormulaC13H25N5O7S
Molecular Weight395.44 g/mol
Exact Mass395.15
IUPAC NameN-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine
SMILESC1CCNCC1.O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNNC=O
InChIInChI=1S/C6H10N2O5S.C5H11N.C2H4N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-2-4-6-5-3-1;5-1-3-4-2-6/h5H,1-4H2,(H,10,11,12);6H,1-5H2;1-2H,(H,3,5)(H,4,6)
InChIKeyLMJXZERIGKBFCV-UHFFFAOYSA-N
XLogP-1.23
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine?
The IUPAC name of N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine (CID 144643447) is N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine.
What is the SMILES notation for N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine?
The canonical SMILES for N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine is C1CCNCC1.O=C1N2CCCC(C2)N1OS(=O)(=O)O.O=CNNC=O.
What is the InChIKey of N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine?
The InChIKey is LMJXZERIGKBFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O5S.C5H11N.C2H4N2O2/c9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12;1-2-4-6-5-3-1;5-1-3-4-2-6/h5H,1-4H2,(H,10,11,12);6H,1-5H2;1-2H,(H,3,5)(H,4,6).
What are the key properties of N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine?
N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine has a molecular weight of 395.44 g/mol, XLogP of -1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-formamidoformamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;piperidine is sourced from PubChem (CID 144643447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).