ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide

C14H30N4O6S — CID 144957255

IUPACethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide
SMILESCC.CCN1CCCN(OS(=O)(=O)O)C1=O.O=CNC1CCNCC1
InChIInChI=1S/C6H12N2O5S.C6H12N2O.C2H6/c1-2-7-4-3-5-8(6(7)9)13-14(10,11)12;9-5-8-6-1-3-7-4-2-6;1-2/h2-5H2,1H3,(H,10,11,12);5-7H,1-4H2,(H,8,9);1-2H3
InChIKeyHGKRUUJQUHUAPY-UHFFFAOYSA-N
MW382.48 g/mol
LogP0.38
Rot. Bonds5

About ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide

ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide (PubChem CID 144957255) has the molecular formula C14H30N4O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide.

Molecular Properties

Compound Nameethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide
PubChem CID144957255
Molecular FormulaC14H30N4O6S
Molecular Weight382.48 g/mol
Exact Mass382.19
IUPAC Nameethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide
SMILESCC.CCN1CCCN(OS(=O)(=O)O)C1=O.O=CNC1CCNCC1
InChIInChI=1S/C6H12N2O5S.C6H12N2O.C2H6/c1-2-7-4-3-5-8(6(7)9)13-14(10,11)12;9-5-8-6-1-3-7-4-2-6;1-2/h2-5H2,1H3,(H,10,11,12);5-7H,1-4H2,(H,8,9);1-2H3
InChIKeyHGKRUUJQUHUAPY-UHFFFAOYSA-N
XLogP0.38
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide
CID 144802707
(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylacetamide
CID 145625235
1-Hydroxy-3-piperidin-4-yl-1,3-diazinan-2-one
CID 129932210

Frequently Asked Questions

What is the IUPAC name of ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide?
The IUPAC name of ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide (CID 144957255) is ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide.
What is the SMILES notation for ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide?
The canonical SMILES for ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide is CC.CCN1CCCN(OS(=O)(=O)O)C1=O.O=CNC1CCNCC1.
What is the InChIKey of ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide?
The InChIKey is HGKRUUJQUHUAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O5S.C6H12N2O.C2H6/c1-2-7-4-3-5-8(6(7)9)13-14(10,11)12;9-5-8-6-1-3-7-4-2-6;1-2/h2-5H2,1H3,(H,10,11,12);5-7H,1-4H2,(H,8,9);1-2H3.
What are the key properties of ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide?
ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide has a molecular weight of 382.48 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3-ethyl-2-oxo-1,3-diazinan-1-yl) hydrogen sulfate;N-piperidin-4-ylformamide is sourced from PubChem (CID 144957255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).