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

C11H20N5O4S+ — CID 20572115

IUPAC[2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCc1nc(N2CCCCCCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C11H19N5O4S/c1-9-13-11(15-7-5-3-2-4-6-8-15)14-10(12)16(9)20-21(17,18)19/h12H,2-8H2,1H3,(H,17,18,19)/p+1
InChIKeyGUPFLPYEKVYASN-UHFFFAOYSA-O
MW318.38 g/mol
LogP-0.34
Rot. Bonds3

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

[2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 20572115) has the molecular formula C11H20N5O4S+ and a molecular weight of 318.38 g/mol. Its IUPAC name is [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
PubChem CID20572115
Molecular FormulaC11H20N5O4S+
Molecular Weight318.38 g/mol
Exact Mass318.12
IUPAC Name[2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCc1nc(N2CCCCCCC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C11H19N5O4S/c1-9-13-11(15-7-5-3-2-4-6-8-15)14-10(12)16(9)20-21(17,18)19/h12H,2-8H2,1H3,(H,17,18,19)/p+1
InChIKeyGUPFLPYEKVYASN-UHFFFAOYSA-O
XLogP-0.34
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The IUPAC name of [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (CID 20572115) is [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
What is the SMILES notation for [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The canonical SMILES for [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is Cc1nc(N2CCCCCCC2)nc(N)[n+]1OS(=O)(=O)O.
What is the InChIKey of [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The InChIKey is GUPFLPYEKVYASN-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19N5O4S/c1-9-13-11(15-7-5-3-2-4-6-8-15)14-10(12)16(9)20-21(17,18)19/h12H,2-8H2,1H3,(H,17,18,19)/p+1.
What are the key properties of [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
[2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 318.38 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(azocan-1-yl)-6-methyl-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is sourced from PubChem (CID 20572115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).