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

C10H20N6O5S — CID 70567677

IUPAC[2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESNc1nc(N2CCCCCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C10H18N6O4S.H2O/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);1H2
InChIKeyLTTGCFBCUNWQCI-UHFFFAOYSA-N
MW336.37 g/mol
LogP-1.25
Rot. Bonds3

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

[2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (PubChem CID 70567677) has the molecular formula C10H20N6O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.

Molecular Properties

Compound Name[2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
PubChem CID70567677
Molecular FormulaC10H20N6O5S
Molecular Weight336.37 g/mol
Exact Mass336.12
IUPAC Name[2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide
SMILESNc1nc(N2CCCCCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-]
InChIInChI=1S/C10H18N6O4S.H2O/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);1H2
InChIKeyLTTGCFBCUNWQCI-UHFFFAOYSA-N
XLogP-1.25
TPSA178.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The IUPAC name of [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide (CID 70567677) is [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide.
What is the SMILES notation for [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The canonical SMILES for [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is Nc1nc(N2CCCCCCC2)nc(N)[n+]1OS(=O)(=O)O.[OH-].
What is the InChIKey of [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
The InChIKey is LTTGCFBCUNWQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6O4S.H2O/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);1H2.
What are the key properties of [2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide?
[2,6-diamino-4-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide has a molecular weight of 336.37 g/mol, XLogP of -1.25, 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-(azocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate hydroxide is sourced from PubChem (CID 70567677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).