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

C8H13N6O4S+ — CID 20572108

IUPAC[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESNc1nc(N2CC=CCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C8H12N6O4S/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)/p+1
InChIKeyUOXWHLIFZCJTBO-UHFFFAOYSA-O
MW289.30 g/mol
LogP-2.07
Rot. Bonds3

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

[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 20572108) has the molecular formula C8H13N6O4S+ and a molecular weight of 289.30 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.

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
PubChem CID20572108
Molecular FormulaC8H13N6O4S+
Molecular Weight289.30 g/mol
Exact Mass289.07
IUPAC Name[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESNc1nc(N2CC=CCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C8H12N6O4S/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)/p+1
InChIKeyUOXWHLIFZCJTBO-UHFFFAOYSA-O
XLogP-2.07
TPSA148.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 5-2.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

[2,6-Diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] sulfate
CID 12923285
[2,6-Diamino-4-[bis(prop-2-enyl)amino]-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 12923286
2,4-diamino-6-[3,6-dihydro-1(2H)-pyridyl]-s-triazine
CID 20535131
2,6-Diamino-4-(di-2-propenylamino)-1-(sulfooxy)-1,3,5-triazinium hydroxide
CID 20572060
[2-Amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572083
[2-Amino-4-[bis(prop-2-enyl)amino]-6-(dimethylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572084
[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572107
[2,6-Diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572128
[2,6-Diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572129
[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572219
[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572220

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?
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 (CID 20572108) is [2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
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?
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 is Nc1nc(N2CC=CCC2)nc(N)[n+]1OS(=O)(=O)O.
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?
The InChIKey is UOXWHLIFZCJTBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N6O4S/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)/p+1.
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?
[2,6-diamino-4-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 289.30 g/mol, XLogP of -2.07, 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-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is sourced from PubChem (CID 20572108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).