(2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate

C8H15N6O4S+ — CID 20572222

IUPAC(2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate
SMILESNc1nc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C8H14N6O4S/c9-6-11-8(13-4-2-1-3-5-13)12-7(10)14(6)18-19(15,16)17/h1-5H2,(H4,9,10,11,12,15,16,17)/p+1
InChIKeyCYOKKGKZSCSIEZ-UHFFFAOYSA-O
MW291.31 g/mol
LogP-1.85
Rot. Bonds3

About (2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate

(2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate (PubChem CID 20572222) has the molecular formula C8H15N6O4S+ and a molecular weight of 291.31 g/mol. Its IUPAC name is (2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate.

Molecular Properties

Compound Name(2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate
PubChem CID20572222
Molecular FormulaC8H15N6O4S+
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name(2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate
SMILESNc1nc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C8H14N6O4S/c9-6-11-8(13-4-2-1-3-5-13)12-7(10)14(6)18-19(15,16)17/h1-5H2,(H4,9,10,11,12,15,16,17)/p+1
InChIKeyCYOKKGKZSCSIEZ-UHFFFAOYSA-O
XLogP-1.85
TPSA148.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate?
The IUPAC name of (2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate (CID 20572222) is (2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate.
What is the SMILES notation for (2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate?
The canonical SMILES for (2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate is Nc1nc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O.
What is the InChIKey of (2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate?
The InChIKey is CYOKKGKZSCSIEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N6O4S/c9-6-11-8(13-4-2-1-3-5-13)12-7(10)14(6)18-19(15,16)17/h1-5H2,(H4,9,10,11,12,15,16,17)/p+1.
What are the key properties of (2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate?
(2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate has a molecular weight of 291.31 g/mol, XLogP of -1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diamino-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate is sourced from PubChem (CID 20572222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).