[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide

C8H14N6O5S — CID 20572107

IUPAC[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESNc1nc(N2CC=CCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C8H12N6O4S.H2O/c9-6-11-8(13-4-2-1-3-5-13)12-7(10)14(6)18-19(15,16)17;/h1-2H,3-5H2,(H4,9,10,11,12,15,16,17);1H2
InChIKeyDKDJLFXFEZGPBG-UHFFFAOYSA-N
MW306.30 g/mol
LogP-2.25
Rot. Bonds3

About [2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide

[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (PubChem CID 20572107) has the molecular formula C8H14N6O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is [2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.

Molecular Properties

Compound Name[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
PubChem CID20572107
Molecular FormulaC8H14N6O5S
Molecular Weight306.30 g/mol
Exact Mass306.07
IUPAC Name[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESNc1nc(N2CC=CCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C8H12N6O4S.H2O/c9-6-11-8(13-4-2-1-3-5-13)12-7(10)14(6)18-19(15,16)17;/h1-2H,3-5H2,(H4,9,10,11,12,15,16,17);1H2
InChIKeyDKDJLFXFEZGPBG-UHFFFAOYSA-N
XLogP-2.25
TPSA178.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The IUPAC name of [2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (CID 20572107) is [2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.
What is the SMILES notation for [2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The canonical SMILES for [2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is Nc1nc(N2CC=CCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-].
What is the InChIKey of [2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The InChIKey is DKDJLFXFEZGPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O4S.H2O/c9-6-11-8(13-4-2-1-3-5-13)12-7(10)14(6)18-19(15,16)17;/h1-2H,3-5H2,(H4,9,10,11,12,15,16,17);1H2.
What are the key properties of [2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide has a molecular weight of 306.30 g/mol, XLogP of -2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is sourced from PubChem (CID 20572107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).