[2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate

C9H15N6O4S+ — CID 20572129

IUPAC[2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESNc1nc(N2CC=CCCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C9H14N6O4S/c10-7-12-9(14-5-3-1-2-4-6-14)13-8(11)15(7)19-20(16,17)18/h1,3H,2,4-6H2,(H4,10,11,12,13,16,17,18)/p+1
InChIKeySTSFRDZAEXQEHH-UHFFFAOYSA-O
MW303.32 g/mol
LogP-1.68
Rot. Bonds3

About [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate

[2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 20572129) has the molecular formula C9H15N6O4S+ and a molecular weight of 303.32 g/mol. Its IUPAC name is [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
PubChem CID20572129
Molecular FormulaC9H15N6O4S+
Molecular Weight303.32 g/mol
Exact Mass303.09
IUPAC Name[2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESNc1nc(N2CC=CCCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C9H14N6O4S/c10-7-12-9(14-5-3-1-2-4-6-14)13-8(11)15(7)19-20(16,17)18/h1,3H,2,4-6H2,(H4,10,11,12,13,16,17,18)/p+1
InChIKeySTSFRDZAEXQEHH-UHFFFAOYSA-O
XLogP-1.68
TPSA148.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-1.68
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] hydrogen sulfate
CID 12923286
2,6-Diamino-4-(di-2-propenylamino)-1-(sulfooxy)-1,3,5-triazinium hydroxide
CID 20572060
[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-(3,6-dihydro-2H-pyridin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
CID 20572108
[2,6-Diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572128

Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The IUPAC name of [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (CID 20572129) is [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
What is the SMILES notation for [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The canonical SMILES for [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is Nc1nc(N2CC=CCCC2)nc(N)[n+]1OS(=O)(=O)O.
What is the InChIKey of [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The InChIKey is STSFRDZAEXQEHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N6O4S/c10-7-12-9(14-5-3-1-2-4-6-14)13-8(11)15(7)19-20(16,17)18/h1,3H,2,4-6H2,(H4,10,11,12,13,16,17,18)/p+1.
What are the key properties of [2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
[2,6-diamino-4-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 303.32 g/mol, XLogP of -1.68, 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-(2,3,4,7-tetrahydroazepin-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is sourced from PubChem (CID 20572129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).