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

C10H19N5O5S — CID 20572155

IUPAC(2-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide
SMILESCCc1nc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C10H17N5O4S.H2O/c1-2-8-12-10(14-6-4-3-5-7-14)13-9(11)15(8)19-20(16,17)18;/h11H,2-7H2,1H3,(H,16,17,18);1H2
InChIKeyDFUWYUSGQHTVLI-UHFFFAOYSA-N
MW321.36 g/mol
LogP-1.05
Rot. Bonds4

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

(2-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide (PubChem CID 20572155) has the molecular formula C10H19N5O5S and a molecular weight of 321.36 g/mol. Its IUPAC name is (2-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide.

Molecular Properties

Compound Name(2-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide
PubChem CID20572155
Molecular FormulaC10H19N5O5S
Molecular Weight321.36 g/mol
Exact Mass321.11
IUPAC Name(2-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide
SMILESCCc1nc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C10H17N5O4S.H2O/c1-2-8-12-10(14-6-4-3-5-7-14)13-9(11)15(8)19-20(16,17)18;/h11H,2-7H2,1H3,(H,16,17,18);1H2
InChIKeyDFUWYUSGQHTVLI-UHFFFAOYSA-N
XLogP-1.05
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
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-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide?
The IUPAC name of (2-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide (CID 20572155) is (2-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide.
What is the SMILES notation for (2-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide?
The canonical SMILES for (2-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide is CCc1nc(N2CCCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-].
What is the InChIKey of (2-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide?
The InChIKey is DFUWYUSGQHTVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O4S.H2O/c1-2-8-12-10(14-6-4-3-5-7-14)13-9(11)15(8)19-20(16,17)18;/h11H,2-7H2,1H3,(H,16,17,18);1H2.
What are the key properties of (2-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide?
(2-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide has a molecular weight of 321.36 g/mol, XLogP of -1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-ethyl-4-piperidin-1-yl-1,3,5-triazin-1-ium-1-yl) hydrogen sulfate hydroxide is sourced from PubChem (CID 20572155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).