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

C10H19N6O4S+ — CID 54379897

IUPAC[2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESNc1nc(N2CCCCCCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C10H18N6O4S/c11-8-13-10(15-6-4-2-1-3-5-7-15)14-9(12)16(8)20-21(17,18)19/h1-7H2,(H4,11,12,13,14,17,18,19)/p+1
InChIKeyUZEDFISCJFZCDL-UHFFFAOYSA-O
MW319.37 g/mol
LogP-1.07
Rot. Bonds3

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

[2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 54379897) has the molecular formula C10H19N6O4S+ and a molecular weight of 319.37 g/mol. Its IUPAC name is [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
PubChem CID54379897
Molecular FormulaC10H19N6O4S+
Molecular Weight319.37 g/mol
Exact Mass319.12
IUPAC Name[2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESNc1nc(N2CCCCCCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C10H18N6O4S/c11-8-13-10(15-6-4-2-1-3-5-7-15)14-9(12)16(8)20-21(17,18)19/h1-7H2,(H4,11,12,13,14,17,18,19)/p+1
InChIKeyUZEDFISCJFZCDL-UHFFFAOYSA-O
XLogP-1.07
TPSA148.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-1.07
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'}

Analyze [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The IUPAC name of [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (CID 54379897) is [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
What is the SMILES notation for [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The canonical SMILES for [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is Nc1nc(N2CCCCCCC2)nc(N)[n+]1OS(=O)(=O)O.
What is the InChIKey of [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The InChIKey is UZEDFISCJFZCDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N6O4S/c11-8-13-10(15-6-4-2-1-3-5-7-15)14-9(12)16(8)20-21(17,18)19/h1-7H2,(H4,11,12,13,14,17,18,19)/p+1.
What are the key properties of [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
[2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 319.37 g/mol, XLogP of -1.07, 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-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is sourced from PubChem (CID 54379897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).