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

C13H24N5O4S+ — CID 20572081

IUPAC[2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCCc1nc(N2CCCCCCC2C)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C13H23N5O4S/c1-3-11-15-13(16-12(14)18(11)22-23(19,20)21)17-9-7-5-4-6-8-10(17)2/h10,14H,3-9H2,1-2H3,(H,19,20,21)/p+1
InChIKeyFSWSLPZLNVTDRV-UHFFFAOYSA-O
MW346.43 g/mol
LogP0.30
Rot. Bonds4

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

[2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 20572081) has the molecular formula C13H24N5O4S+ and a molecular weight of 346.43 g/mol. Its IUPAC name is [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
PubChem CID20572081
Molecular FormulaC13H24N5O4S+
Molecular Weight346.43 g/mol
Exact Mass346.15
IUPAC Name[2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESCCc1nc(N2CCCCCCC2C)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C13H23N5O4S/c1-3-11-15-13(16-12(14)18(11)22-23(19,20)21)17-9-7-5-4-6-8-10(17)2/h10,14H,3-9H2,1-2H3,(H,19,20,21)/p+1
InChIKeyFSWSLPZLNVTDRV-UHFFFAOYSA-O
XLogP0.30
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.30
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-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The IUPAC name of [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (CID 20572081) is [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
What is the SMILES notation for [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The canonical SMILES for [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is CCc1nc(N2CCCCCCC2C)nc(N)[n+]1OS(=O)(=O)O.
What is the InChIKey of [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The InChIKey is FSWSLPZLNVTDRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23N5O4S/c1-3-11-15-13(16-12(14)18(11)22-23(19,20)21)17-9-7-5-4-6-8-10(17)2/h10,14H,3-9H2,1-2H3,(H,19,20,21)/p+1.
What are the key properties of [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
[2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 346.43 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-ethyl-4-(2-methylazocan-1-yl)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is sourced from PubChem (CID 20572081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).